2-Methylindole
PubChem CID: 7224
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| Compound Synonyms | 2-METHYLINDOLE, 2-Methyl-1H-indole, 95-20-5, 1H-Indole, 2-methyl-, Indole, 2-methyl-, NSC 7514, EINECS 202-398-3, MFCD00005616, UNII-I7CN58827I, CHEBI:49402, AI3-03945, I7CN58827I, NSC-7514, DTXSID5059117, 2-METHYL INDOLE, 2-methylindol, Methylketole, methyl indole, 2Methyl1Hindole, 2-methyl-indole, Indole, 2methyl, 1H-Indole, 2-methyl-, Indole, 2-methyl- (8CI), 2-Methyl-1H-indole, 2-Methylindole, NSC 7514, 1HIndole, 2methyl, 2-methyl-1h-indol, 2-methyl-1-H-indole, 2-Methylindole, 98%, Indole, 2methyl (8CI), Indole, 2-methyl-(8CI), SCHEMBL12420, a-Methylindole, NSC 7514, SCHEMBL377807, CHEMBL259419, F0290-0682, DTXCID8048947, NSC7514, KUC106612N, 2-Methylindole, analytical standard, KSC-09-215A, STR01200, AC-611, STK044221, AKOS000119568, CG-0500, CS-W007556, FM02013, HY-W007556, SB14955, NCGC00342152-01, DB-031753, 2-Methylindole, purum, >=97.5% (HPLC), M0346, NS00010851, EN300-18136, AB00375786-04, Q4596907, 202-398-3, 2MI |
|---|---|
| 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 | Ccccc[nH]5)cccc6 |
| 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 | 2-methyl-1H-indole |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H9N |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | BHNHHSOHWZKFOX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2(or_3)-methylindole, 2-methylindole |
| Esol Class | Soluble |
| Functional Groups | c[nH]c |
| Compound Name | 2-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/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 |
| Smiles | CC1=CC2=CC=CC=C2N1 |
| 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 Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279