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

• ChemBase ID: 221675
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-15-6-7-18-16(12-15)17-13-24(11-10-19(17)23-18)21(26)9-8-20(25)22-14-4-2-3-5-14/h6-7,12,14,23H,2-5,8-11,13H2,1H3,(H,22,25)
• InChIKey: UTXTZBMXVJLONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277585
• PubChem CID: 29147955

CALCULATED PROPERTIES

• Acid pKa: 15.426312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4101132
• LogD (pH = 7.4): 1.4101138
• Log P: 1.4101139
• Molar Refractivity: 103.7445 cm^3
• Polarizability: 41.097485 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