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

• ChemBase ID: 205479
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O2/c25-12-6-11-22-21(26)18-13-16-15-9-4-5-10-17(15)23-20(16)19(24-18)14-7-2-1-3-8-14/h1-5,7-10,13,23,25H,6,11-12H2,(H,22,26)
• InChIKey: WJPGICGLHKWSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261389
• PubChem CID: 5575870

CALCULATED PROPERTIES

• Acid pKa: 12.377948
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.736308
• LogD (pH = 7.4): 2.7363093
• Log P: 2.7363133
• Molar Refractivity: 100.8403 cm^3
• Polarizability: 42.204918 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds