Indole-3-Carboxaldehyde
PubChem CID: 10256
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| Compound Synonyms | INDOLE-3-CARBOXALDEHYDE, 1H-Indole-3-carbaldehyde, 487-89-8, 1H-Indole-3-carboxaldehyde, 3-Formylindole, Indole-3-carbaldehyde, Indole-3-aldehyde, 3-Indolecarbaldehyde, INDOLE-3-CARBOXYALDEHYDE, Indol-3-carboxaldehyde, beta-Indolylaldehyde, 3-Indolecarboxaldehyde, 3-Indolealdehyde, MFCD00005622, Indol-3-carbaldehyde, 4877-89-8, EINECS 207-665-8, UNII-7FN04C32UO, NSC 10118, 3-indolylformaldehyde, BRN 0114117, .beta.-Indolylaldehyde, 1H-indole-3-aldehyde, AI3-52407, NSC-10118, 1228547-52-1, 7FN04C32UO, CHEMBL147741, DTXSID5060069, CHEBI:28238, OLNJUISKUQQNIM-UHFFFAOYSA-, 5-21-08-00246 (Beilstein Handbook Reference), 3-Formylindol, 3-indolemethanal, Indol-3-carbaldehyd, 3-Formyl-1H-indole, Indole3aldehyde, 3Formylindole, b-Indolylaldehyde, 3-formyl indole, 3-formyl-indole, A-Indolylaldehyde, betaIndolylaldehyde, Indol-3-aldehyde, 3-indole aldehyde, Indole3carbaldehyde, Indol3carboxaldehyde, indole-3-carboaldehyde, 1HIndole3carboxaldehyde, indole 3-carboxaldehyde, Indole-3-carboxaldehyde (3-Formylindole), I3CHO, I3CA, 1H-indole-3-carbaldehyd, indole-3-carboxy-aldehyde, 1H-Indole-3-carboxaldehde, bmse000645, INDOLE3CARBOXYALDEHYDE, SCHEMBL56373, Indole-3-carboxaldehyde, 97%, DTXCID8040640, INDOLE-3-CARBINOL_met006, BCP00081, NSC10118, BDBM50182880, STK387546, AKOS000119898, CS-W007376, FI05903, HY-W007376, PS-5323, SB14957, NCGC00161738-01, NCGC00161738-02, AC-23425, DB-011568, A7354, I0027, NS00031825, EN300-16816, C08493, AB00443651-03, Indole-3-carboxaldehyde, purum, >=98.0% (T), A827605, AG-205/01412034, CU-00000000108-1, Q27103575, Z56785575, F0918-0115, 3-Indolylformaldehyde, 3-Formylindole, Indole-3-carbaldehyde, 1H-Indole-3-carbaldehyde, 3-Formylindole, 3-Indolylformaldehyde, b-Indolylaldehyde, 1H-indole-3-carbaldehyde1H-Indole-3-carboxaldehyde487-89-8246045-99-8.beta.-IndolylaldehydeIndole-3-carbaldehydeIndole-3-carboxaldehyde57210_FLUKA129445_ALDRICHZINC00087959SBB004120BAS 07339836C084933 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | O=Ccc[nH]cc5cccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Found in barley and tomato seedlings and cotton |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q862F3, P12268, P07382, Q01782, P11509, n.a., O42713 |
| Iupac Name | 1H-indole-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT2817, NPT240 |
| Xlogp | 1.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H7NO |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLNJUISKUQQNIM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.563 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.938 |
| Synonyms | &beta, -indolylaldehyde, 1H-Indole-3-carbaldehyde, 1H-Indole-3-carboxaldehde, 3-Formylindole, 3-Indolealdehyde, 3-Indolecarbaldehyde, 3-Indolecarboxaldehyde, 3-indolemethanal, B-indolylaldehyde, Beta-indolylaldehyde, Indol-3-carbaldehyd, Indol-3-carbaldehyde, Indol-3-carboxaldehyde, Indole-3-aldehyde, Indole-3-carbaldehyde, INDOLE-3-CARBOXYALDEHYDE, 1H-Indole-3-carboxaldehyde, beta-Indolylaldehyde, I3cho, b-Indolylaldehyde, Β-indolylaldehyde, 3-Indolemethanal, indol-3-Carbaldehyd, indol-3-Carbaldehyde, indol-3-Carboxaldehyde, INDOLE-3-carboxyaldehyde, Indole-3-carboxaldehyde, 1H-Indol-3-yl carboxaldehyde, 1H-Indole-3-aldehyde, 1H-Indole-3-methanal, 3-Formyl-1H-indole, 3-Indolylformaldehyde, I3A, Indole-3-carboxylaldehyde, Indole-3-formaldehyde, 3-formylindole, indole-3-carboxaldehyde |
| Substituent Name | Indole, Aryl-aldehyde, Benzenoid, Substituted pyrrole, Heteroaromatic compound, Vinylogous amide, Pyrrole, Azacycle, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aldehyde, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC=O, c[nH]c |
| Compound Name | Indole-3-Carboxaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 145.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 145.053 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 145.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.495352745454545 |
| Inchi | InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H |
| Smiles | C1=CC=C2C(=C1)C(=CN2)C=O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Reference:ISBN:9788185042114 - 11. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Lotus Corniculatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788172360818 - 17. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 21. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Pycnarrhena Ozantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Sphagneticola Trilobata (Plant) Rel Props:Source_db:npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:fooddb_chem_all - 28. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all