2-methylcyclohexa[d]indole

• ChemBase ID: 180192
• Molecular Formular: C13H11N
• Molecular Mass: 181.23314
• Monoisotopic Mass: 181.08914936
• SMILES: C123C(=NC=C1C=CC=C3)C=CC(=C2)C
• Canonical SMILES: CC1=CC23C(=NC=C3C=CC=C2)C=C1
• InChI: InChI=1S/C13H11N/c1-10-5-6-12-13(8-10)7-3-2-4-11(13)9-14-12/h2-9H,1H3
• InChIKey: ZJZZHUIUACAILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclohexa[d]indole
• IUPAC Traditional name: 2-methylcyclohexa[d]indole
• Synonyms: 2-Methylbenzo[c,d]indole

Database IDs

• CAS Number: 40484-49-9
• PubChem SID: 164236102
• PubChem CID: 44182047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.84274936
• LogD (pH = 7.4): 2.0833442
• Log P: 2.186171
• Molar Refractivity: 63.0451 cm^3
• Polarizability: 22.064672 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true