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

• ChemBase ID: 221584
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C24H31N3O3/c1-30-18-7-8-21-19(15-18)20-16-27(14-12-22(20)26-21)24(29)10-9-23(28)25-13-11-17-5-3-2-4-6-17/h5,7-8,15,26H,2-4,6,9-14,16H2,1H3,(H,25,28)
• InChIKey: SBCOUEDFHYVSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277494
• PubChem CID: 29147734

CALCULATED PROPERTIES

• Acid pKa: 15.539111
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1307304
• LogD (pH = 7.4): 2.1307306
• Log P: 2.1307306
• Molar Refractivity: 118.6043 cm^3
• Polarizability: 46.385624 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds