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

• ChemBase ID: 210867
• Molecular Formular: C28H23N3O3
• Molecular Mass: 449.50052
• Monoisotopic Mass: 449.17394161
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCCCc1ccccc1
• InChI: InChI=1S/C28H23N3O3/c32-28(29-14-6-9-18-7-2-1-3-8-18)23-16-21-20-10-4-5-11-22(20)30-27(21)26(31-23)19-12-13-24-25(15-19)34-17-33-24/h1-5,7-8,10-13,15-16,30H,6,9,14,17H2,(H,29,32)
• InChIKey: XXZFNTWBJOZUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266777
• PubChem CID: 5580253

CALCULATED PROPERTIES

• Acid pKa: 12.37735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.4473867
• LogD (pH = 7.4): 5.447388
• Log P: 5.447392
• Molar Refractivity: 129.4181 cm^3
• Polarizability: 53.625713 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds