1H-Indole, 6-methyl-
PubChem CID: 137928
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| Compound Synonyms | 6-Methylindole, 6-Methyl-1H-indole, 3420-02-8, 1H-Indole, 6-methyl-, 6-Methyl indole, 6-Methyl-H-indole, MFCD00005682, QTM6OJZ56S, Indole, 6-methyl-, DTXSID00187789, 6-METHYL-INDOLE, 6-Methylindole, 97%, UNII-QTM6OJZ56S, 6-Methyl-1H-indole #, SCHEMBL11994, DTXCID10110280, CHEBI:229031, ALBB-005930, BCP00914, STK503629, AKOS004116725, AC-7335, CS-W007349, HY-W007349, PB25888, PS-4226, SB36712, SY005773, DB-007180, M1430, NS00015803, EN300-39430, Q63398396, Z384970524, 6-methyl-1H-indole3420-02-81H-indole, 6-methyl-Indole, 6-methyl-246328_ALDRICH6-MethylindoleM2330, 625-234-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 15.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | Ccccccc6)[nH]cc5 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-1H-indole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H9N |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONYNOPPOVKYGRS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -2.69 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.911 |
| Synonyms | 6-methyl-indole |
| Esol Class | Soluble |
| Functional Groups | c[nH]c |
| Compound Name | 1H-Indole, 6-methyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 131.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 131.073 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 131.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4109036 |
| Inchi | InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3 |
| Smiles | CC1=CC2=C(C=C1)C=CN2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965 - 3. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all