methyl 6-methoxy-9H-carbazole-3-carboxylate
PubChem CID: 14804151
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| Compound Synonyms | methyl 6-methoxy-9H-carbazole-3-carboxylate, methyl 6-methoxycarbazole-3-carboxylate, 132922-58-8, Methyl 8-methoxy-2-carbazolecarboxylate (obsol.), CHEMBL2036043, SCHEMBL19331068, CHEBI:173806, DTXSID401262528, Methyl 6-methoxy-9H-carbazole-3-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | COcccccc6)cccccc6[nH]9))))C=O)OC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Alkaloid from the roots of Clausena lansium (wampee). Methyl 6-methoxy-9H-carbazole-3-carboxylate is found in fruits. |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCCCC12 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6-methoxy-9H-carbazole-3-carboxylate |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H13NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANFDUFMLLFNVTE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -5.096 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.667 |
| Synonyms | Methyl 6-methoxy-9H-carbazole-3-carboxylate, Methyl 8-methoxy-2-carbazolecarboxylate (obsol.), Methyl 6-methoxy-9H-carbazole-3-carboxylic acid, methyl 6-methoxycarbazole-3-carboxylate, methyl-6-methoxycarbazole-3-carboxylate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cOC, c[nH]c |
| Compound Name | methyl 6-methoxy-9H-carbazole-3-carboxylate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 255.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 255.27 |
| 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 | -3.753308389473684 |
| Inchi | InChI=1S/C15H13NO3/c1-18-10-4-6-14-12(8-10)11-7-9(15(17)19-2)3-5-13(11)16-14/h3-8,16H,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)NC3=C2C=C(C=C3)C(=O)OC |
| 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 Clausena Anisata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Clausena Dentata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Clausena Dunniana (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Clausena Euchrestifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Clausena Harmandiana (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Clausena Indica (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Clausena Kanpurensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Clausena Lenis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Clausena Pentaphylla (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Clausena Suffruticosa (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Clausena Wampi (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Clausena Willdenowii (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference: