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

• ChemBase ID: 221477
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NCC1OCCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C21H27N3O4/c1-27-14-4-5-18-16(11-14)17-13-24(9-8-19(17)23-18)21(26)7-6-20(25)22-12-15-3-2-10-28-15/h4-5,11,15,23H,2-3,6-10,12-13H2,1H3,(H,22,25)
• InChIKey: LURGQNVNEDVWMX-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-(oxolan-2-ylmethyl)butanamide
• IUPAC Traditional name: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxo-N-(oxolan-2-ylmethyl)butanamide

Database IDs

• PubChem SID: 164277387
• PubChem CID: 42648818

CALCULATED PROPERTIES

• Acid pKa: 15.374399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4740008
• LogD (pH = 7.4): 0.47400102
• Log P: 0.47400105
• Molar Refractivity: 105.586 cm^3
• Polarizability: 41.79333 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds