N-(2-hydroxyethyl)-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 209281
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2ccc(cc2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O3/c1-27-14-8-6-13(7-9-14)19-20-16(15-4-2-3-5-17(15)23-20)12-18(24-19)21(26)22-10-11-25/h2-9,12,23,25H,10-11H2,1H3,(H,22,26)
• InChIKey: WQSGOIPYYOJFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265191
• PubChem CID: 5578411

CALCULATED PROPERTIES

• Acid pKa: 12.411361
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5186758
• LogD (pH = 7.4): 2.5186787
• Log P: 2.5186822
• Molar Refractivity: 102.4381 cm^3
• Polarizability: 42.823586 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds