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

• ChemBase ID: 223155
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C23H25N3O4/c1-29-15-7-8-18-16(13-15)17-14-26(12-11-19(17)24-18)23(28)10-9-22(27)25-20-5-3-4-6-21(20)30-2/h3-8,13,24H,9-12,14H2,1-2H3,(H,25,27)
• InChIKey: BXSHCPNGUSLWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279065
• PubChem CID: 45490738

CALCULATED PROPERTIES

• Acid pKa: 12.4779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9153091
• LogD (pH = 7.4): 1.9153057
• Log P: 1.9153092
• Molar Refractivity: 115.3529 cm^3
• Polarizability: 44.720127 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds