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

• ChemBase ID: 204224
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)NCC1CCCO1
• InChI: InChI=1S/C23H21N3O2/c27-23(24-14-16-9-6-12-28-16)20-13-18-17-10-4-5-11-19(17)25-22(18)21(26-20)15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16,25H,6,9,12,14H2,(H,24,27)
• InChIKey: HXHDEWGIHBJWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260134
• PubChem CID: 5905959

CALCULATED PROPERTIES

• Acid pKa: 12.376439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7850394
• LogD (pH = 7.4): 3.7850406
• Log P: 3.7850447
• Molar Refractivity: 107.9373 cm^3
• Polarizability: 45.23042 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