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

• ChemBase ID: 221696
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)CCC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C19H25N3O4/c1-25-10-8-20-18(23)5-6-19(24)22-9-7-17-15(12-22)14-11-13(26-2)3-4-16(14)21-17/h3-4,11,21H,5-10,12H2,1-2H3,(H,20,23)
• InChIKey: JRLPDVUBRYQPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277606
• PubChem CID: 29148023

CALCULATED PROPERTIES

• Acid pKa: 15.380149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.008436334
• LogD (pH = 7.4): 0.008436496
• Log P: 0.008436503
• Molar Refractivity: 98.3748 cm^3
• Polarizability: 38.839504 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds