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

• ChemBase ID: 227176
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: C1(=CN(CCc2c1[nH]c1c2cccc1)C)C(=O)c1c(n(c2c1cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(c(n2C)C)C(=O)C1=CN(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H25N3O2/c1-15-23(19-13-16(30-4)9-10-22(19)28(15)3)25(29)20-14-27(2)12-11-18-17-7-5-6-8-21(17)26-24(18)20/h5-10,13-14,26H,11-12H2,1-4H3
• InChIKey: LBJXVVJZAHLJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283086
• PubChem CID: 71754308

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.059032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8470352
• LogD (pH = 7.4): 3.9645643
• Log P: 3.9662888
• Molar Refractivity: 121.1348 cm^3
• Polarizability: 47.711075 Å^3
• Polar Surface Area: 50.26 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds