N-(2-hydroxy-2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206511
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H17N3O2/c24-19(13-6-2-1-3-7-13)12-22-20(25)17-10-15-14-8-4-5-9-16(14)23-18(15)11-21-17/h1-11,19,23-24H,12H2,(H,22,25)
• InChIKey: ZQIOODSRUQEUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262421
• PubChem CID: 3838974

CALCULATED PROPERTIES

• Acid pKa: 12.407362
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4275029
• LogD (pH = 7.4): 2.427514
• Log P: 2.4275181
• Molar Refractivity: 95.4935 cm^3
• Polarizability: 38.931282 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds