N-cyclopropyl-4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide

• ChemBase ID: 221562
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NC1CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H23N3O3/c1-25-13-4-5-16-14(10-13)15-11-22(9-8-17(15)21-16)19(24)7-6-18(23)20-12-2-3-12/h4-5,10,12,21H,2-3,6-9,11H2,1H3,(H,20,23)
• InChIKey: CPRFCNBWTTWTDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277472
• PubChem CID: 29147671

CALCULATED PROPERTIES

• Acid pKa: 15.362506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5209763
• LogD (pH = 7.4): 0.52097654
• Log P: 0.52097654
• Molar Refractivity: 94.5425 cm^3
• Polarizability: 37.4142 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