3-(4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 221282
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCCC1C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCCC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H25N3O3/c1-30-15-9-10-21-18(13-15)19-14-27(12-11-22(19)25-21)23(28)8-4-6-17-16-5-2-3-7-20(16)26-24(17)29/h2-3,5,7,9-10,13,17,25H,4,6,8,11-12,14H2,1H3,(H,26,29)
• InChIKey: SBXNFYQERFVUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutyl)-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164277192
• PubChem CID: 42648768

CALCULATED PROPERTIES

• Acid pKa: 13.291651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6656613
• LogD (pH = 7.4): 2.6656616
• Log P: 2.6656623
• Molar Refractivity: 116.7032 cm^3
• Polarizability: 45.156593 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