N-(2,5-dimethoxyphenyl)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide

• ChemBase ID: 220946
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1cc(ccc1OC)OC)C2
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)OC
• InChI: InChI=1S/C23H26N4O4/c1-30-15-7-8-21(31-2)19(13-15)26-22(28)9-11-24-23(29)27-12-10-17-16-5-3-4-6-18(16)25-20(17)14-27/h3-8,13,25H,9-12,14H2,1-2H3,(H,24,29)(H,26,28)
• InChIKey: XBAXJPWDFIUJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

Database IDs

• PubChem SID: 164276856
• PubChem CID: 42507050

CALCULATED PROPERTIES

• Acid pKa: 12.199464
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9242743
• LogD (pH = 7.4): 1.9242679
• Log P: 1.9242744
• Molar Refractivity: 118.7066 cm^3
• Polarizability: 45.857136 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds