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

• ChemBase ID: 221593
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CCC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2)OC
• InChI: InChI=1S/C24H27N3O5/c1-30-15-4-6-19-17(12-15)18-14-27(11-10-20(18)25-19)24(29)9-8-23(28)26-21-13-16(31-2)5-7-22(21)32-3/h4-7,12-13,25H,8-11,14H2,1-3H3,(H,26,28)
• InChIKey: VQECIPQLSXDPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277503
• PubChem CID: 29147764

CALCULATED PROPERTIES

• Acid pKa: 12.224704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7576377
• LogD (pH = 7.4): 1.7576318
• Log P: 1.757638
• Molar Refractivity: 121.8161 cm^3
• Polarizability: 47.23962 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