Methyl 3-carbazolecarboxylate
PubChem CID: 504069
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| Compound Synonyms | Methyl 3-carbazolecarboxylate, 97931-41-4, Methyl 9H-carbazole-3-carboxylate, methyl carbazole-3-carboxylate, CHEMBL446253, 9H-Carbazole-3-carboxylic acid, methyl ester, Carbazole-3-carboxylic acid, methyl ester (6CI), Methyl 9H-carbazole-3-carboxylate, MFCD17214817, 3-methoxycarbonylcarbazole, 9H-carbazole-3-carboxylic acid methyl ester, HJB8UH38NS, Methyl3-carbazolecarboxylate, SCHEMBL71508, CHEBI:178582, LZXXHWWSVRIDGR-UHFFFAOYSA-N, DTXSID701306696, HY-N3288, XDA93141, BDBM50259669, AKOS022184723, FS-9218, Carbazole-3-carboxylic acid methyl ester, Carbazole-3-carboxylic acid, methyl ester, SY254417, DB-091248, CS-0023813, EN300-18840943, Z3241269237 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | COC=O)cccccc6)cccccc6[nH]9 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCCCC12 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9QXD6, P52732, n.a. |
| Iupac Name | methyl 9H-carbazole-3-carboxylate |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H11NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZXXHWWSVRIDGR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.732 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.721 |
| Synonyms | Methyl 3-carbazolecarboxylic acid, Methyl carbazole-3-carboxylate, Methyl carbazole-3-carboxylic acid, Methyl 9H-carbazole-3-carboxylic acid, methyl carbazole-3-carboxylate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, c[nH]c |
| Compound Name | Methyl 3-carbazolecarboxylate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 225.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 225.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 225.24 |
| 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 | -3.711613752941177 |
| Inchi | InChI=1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3 |
| Smiles | COC(=O)C1=CC2=C(C=C1)NC3=CC=CC=C32 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carbazoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Bulbine Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cicer Cuneatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Croton Hutchinsonianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Delphinium Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Griselinia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Gutenbergia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Helicia Erratica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hyptis Urticoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ipomoea Carnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Iris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Micromelum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Monachosorum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Nardia Scalaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Otholobium Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Podocalyx Loranthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Populus Candicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Rhododendron Edgeworthii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Sarcophyton Infundibuliforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Trixis Grisebachii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Yucca Elata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all