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

• ChemBase ID: 210191
• Molecular Formular: C27H21N3O3
• Molecular Mass: 435.47394
• Monoisotopic Mass: 435.15829155
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C27H21N3O3/c31-27(28-13-12-17-6-2-1-3-7-17)22-15-20-19-8-4-5-9-21(19)29-26(20)25(30-22)18-10-11-23-24(14-18)33-16-32-23/h1-11,14-15,29H,12-13,16H2,(H,28,31)
• InChIKey: HHXHMNGKJMXVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266101
• PubChem CID: 5579391

CALCULATED PROPERTIES

• Acid pKa: 12.377145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.002818
• LogD (pH = 7.4): 5.0028195
• Log P: 5.0028234
• Molar Refractivity: 124.8171 cm^3
• Polarizability: 51.77861 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds