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

• ChemBase ID: 209363
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C24H23N3O2/c1-15-8-10-16(11-9-15)22-23-19(18-6-2-3-7-20(18)26-23)13-21(27-22)24(28)25-14-17-5-4-12-29-17/h2-3,6-11,13,17,26H,4-5,12,14H2,1H3,(H,25,28)
• InChIKey: WYUBBSNEBJLQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265273
• PubChem CID: 6216733

CALCULATED PROPERTIES

• Acid pKa: 12.39846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.29846
• LogD (pH = 7.4): 4.2984624
• Log P: 4.298466
• Molar Refractivity: 112.9785 cm^3
• Polarizability: 46.99442 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