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

• ChemBase ID: 208117
• Molecular Formular: C27H21N3O4
• Molecular Mass: 451.47334
• Monoisotopic Mass: 451.15320617
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCC(c1ccccc1)O
• InChI: InChI=1S/C27H21N3O4/c31-22(16-6-2-1-3-7-16)14-28-27(32)21-13-19-18-8-4-5-9-20(18)29-26(19)25(30-21)17-10-11-23-24(12-17)34-15-33-23/h1-13,22,29,31H,14-15H2,(H,28,32)
• InChIKey: WHPXAYLOHRXNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264027
• PubChem CID: 6216571

CALCULATED PROPERTIES

• Acid pKa: 12.367363
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.0838223
• LogD (pH = 7.4): 4.083823
• Log P: 4.0838275
• Molar Refractivity: 126.0246 cm^3
• Polarizability: 52.347313 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds