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

• ChemBase ID: 221685
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C22H24N4O3/c1-29-16-4-5-19-17(11-16)18-14-26(10-8-20(18)25-19)22(28)7-6-21(27)24-13-15-3-2-9-23-12-15/h2-5,9,11-12,25H,6-8,10,13-14H2,1H3,(H,24,27)
• InChIKey: GTVROHKRGKQIEN-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-ylmethyl)butanamide
• IUPAC Traditional name: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxo-N-(pyridin-3-ylmethyl)butanamide

Database IDs

• PubChem SID: 164277595
• PubChem CID: 29147980

CALCULATED PROPERTIES

• Acid pKa: 15.143873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48967335
• LogD (pH = 7.4): 0.56119895
• Log P: 0.5622127
• Molar Refractivity: 109.787 cm^3
• Polarizability: 43.152473 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds