4-Methylindole
PubChem CID: 85282
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| Compound Synonyms | 4-Methylindole, 16096-32-5, 4-Methyl-1H-indole, 1H-Indole, 4-methyl-, 4-methyl-indole, Indole, 4-methyl-, MFCD00005668, UNII-3338387XEA, EINECS 240-262-5, 3338387XEA, DTXSID20167043, 4-methyl indole, SCHEMBL65514, DTXCID3089534, SCHEMBL10266651, ALBB-006050, BCP26932, BBL027536, STK503688, AKOS000265516, AB00476, AC-1392, CS-W001971, FM00027, PS-3408, BP-10290, SY005776, DB-011384, M1745, NS00025248, EN300-39431, Q27256216, Z384970526, 240-262-5 |
|---|---|
| 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 | Ccccccc6cc[nH]5 |
| 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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-1H-indole |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H9N |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | PZOUSPYUWWUPPK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4-methyl-indole |
| Esol Class | Soluble |
| Functional Groups | c[nH]c |
| Compound Name | 4-Methylindole |
| 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 |
| Inchi | InChI=1S/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3 |
| Smiles | CC1=C2C=CNC2=CC=C1 |
| 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 Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965