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

• ChemBase ID: 221917
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NC(C)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NC(C)C
• InChI: InChI=1S/C19H25N3O3/c1-12(2)20-18(23)6-7-19(24)22-9-8-17-15(11-22)14-10-13(25-3)4-5-16(14)21-17/h4-5,10,12,21H,6-9,11H2,1-3H3,(H,20,23)
• InChIKey: DJSFNUHAUISHAY-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-(propan-2-yl)butanamide
• IUPAC Traditional name: N-isopropyl-4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide

Database IDs

• PubChem SID: 164277827
• PubChem CID: 29148575

CALCULATED PROPERTIES

• Acid pKa: 15.44357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8287948
• LogD (pH = 7.4): 0.82879496
• Log P: 0.828795
• Molar Refractivity: 96.4987 cm^3
• Polarizability: 38.142662 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds