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

• ChemBase ID: 222929
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)Nc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-28-15-4-5-18-16(11-15)17-13-25(10-8-19(17)24-18)21(27)7-6-20(26)23-14-3-2-9-22-12-14/h2-5,9,11-12,24H,6-8,10,13H2,1H3,(H,23,26)
• InChIKey: SRUDQNALYDCAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278839
• PubChem CID: 45490576

CALCULATED PROPERTIES

• Acid pKa: 12.700229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82669115
• LogD (pH = 7.4): 0.85493076
• Log P: 0.85530806
• Molar Refractivity: 106.7328 cm^3
• Polarizability: 41.3033 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds