1-(2H-1,3-benzodioxol-5-yl)-N-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 212952
• Molecular Formular: C26H19N3O4
• Molecular Mass: 437.44676
• Monoisotopic Mass: 437.1375561
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H19N3O4/c1-31-17-6-4-5-16(12-17)27-26(30)21-13-19-18-7-2-3-8-20(18)28-25(19)24(29-21)15-9-10-22-23(11-15)33-14-32-22/h2-13,28H,14H2,1H3,(H,27,30)
• InChIKey: GJNUUTCYCDDUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164268862
• PubChem CID: 6236005

CALCULATED PROPERTIES

• Acid pKa: 11.126177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.849584
• LogD (pH = 7.4): 4.8495092
• Log P: 4.8495865
• Molar Refractivity: 123.4711 cm^3
• Polarizability: 50.754642 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds