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

• ChemBase ID: 208706
• Molecular Formular: C31H28N4O3
• Molecular Mass: 504.57902
• Monoisotopic Mass: 504.21614078
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H28N4O3/c36-31(32-22-12-14-35(15-13-22)18-20-6-2-1-3-7-20)26-17-24-23-8-4-5-9-25(23)33-30(24)29(34-26)21-10-11-27-28(16-21)38-19-37-27/h1-11,16-17,22,33H,12-15,18-19H2,(H,32,36)
• InChIKey: KLOLLLOGPLUZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264616
• PubChem CID: 6216643

CALCULATED PROPERTIES

• Acid pKa: 12.374875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8022072
• LogD (pH = 7.4): 3.5378823
• Log P: 4.740968
• Molar Refractivity: 145.5132 cm^3
• Polarizability: 59.93934 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds