N-(3,4-dimethoxyphenyl)-4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide

• ChemBase ID: 221752
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H27N3O5/c1-30-16-5-6-19-17(13-16)18-14-27(11-10-20(18)26-19)24(29)9-8-23(28)25-15-4-7-21(31-2)22(12-15)32-3/h4-7,12-13,26H,8-11,14H2,1-3H3,(H,25,28)
• InChIKey: BOAABUZLCPWWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide

Database IDs

• PubChem SID: 164277662
• PubChem CID: 29148145

CALCULATED PROPERTIES

• Acid pKa: 14.284493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7576379
• LogD (pH = 7.4): 1.7576379
• Log P: 1.757638
• Molar Refractivity: 121.8161 cm^3
• Polarizability: 47.240067 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds