N-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)benzamide

• ChemBase ID: 221227
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CNC(=O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-27-15-7-8-18-16(11-15)17-13-24(10-9-19(17)23-18)20(25)12-22-21(26)14-5-3-2-4-6-14/h2-8,11,23H,9-10,12-13H2,1H3,(H,22,26)
• InChIKey: XBNXEZPNUQWHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)benzamide
• IUPAC Traditional name: N-(2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)benzamide

Database IDs

• PubChem SID: 164277137
• PubChem CID: 42507374

CALCULATED PROPERTIES

• Acid pKa: 14.8975115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.562707
• LogD (pH = 7.4): 1.562707
• Log P: 1.5627071
• Molar Refractivity: 103.1931 cm^3
• Polarizability: 40.154167 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds