1,2-dimethyl-3-{3-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carbonyl}-1H-indole

• ChemBase ID: 226657
• Molecular Formular: C24H23N3O
• Molecular Mass: 369.45892
• Monoisotopic Mass: 369.18411237
• SMILES: C1(=CN(CCc2c1[nH]c1c2cccc1)C)C(=O)c1c(n(c2c1cccc2)C)C
• Canonical SMILES: CN1CCc2c(C(=C1)C(=O)c1c(C)n(c3c1cccc3)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H23N3O/c1-15-22(18-9-5-7-11-21(18)27(15)3)24(28)19-14-26(2)13-12-17-16-8-4-6-10-20(16)25-23(17)19/h4-11,14,25H,12-13H2,1-3H3
• InChIKey: XIGNAWINZSMRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-3-{3-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carbonyl}-1H-indole
• IUPAC Traditional name: 1,2-dimethyl-3-{3-methyl-1H,2H,6H-azepino[4,5-b]indole-5-carbonyl}indole

Database IDs

• PubChem SID: 164282567
• PubChem CID: 71753815

CALCULATED PROPERTIES

• Acid pKa: 15.058852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0018973
• LogD (pH = 7.4): 4.122189
• Log P: 4.12396
• Molar Refractivity: 114.6716 cm^3
• Polarizability: 45.24199 Å^3
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds