1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 205575
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCC1OCCC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2C)c2c(c1)c1ccccc1[nH]2)NCC1CCCO1
• InChI: InChI=1S/C24H23N3O2/c1-15-7-2-3-9-17(15)22-23-19(18-10-4-5-11-20(18)26-23)13-21(27-22)24(28)25-14-16-8-6-12-29-16/h2-5,7,9-11,13,16,26H,6,8,12,14H2,1H3,(H,25,28)
• InChIKey: RUSUXRPGRDIYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164261485
• PubChem CID: 5800405

CALCULATED PROPERTIES

• Acid pKa: 12.381445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.298463
• LogD (pH = 7.4): 4.298462
• Log P: 4.298466
• Molar Refractivity: 112.9785 cm^3
• Polarizability: 46.995445 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds