2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-{1-methyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-yl}acetamide

• ChemBase ID: 192732
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c12c(nc3c(c1NC(=O)CNCCc1cc(c(cc1)OC)OC)cccc3)N(CC2)C
• Canonical SMILES: COc1cc(CCNCC(=O)Nc2c3CCN(c3nc3c2cccc3)C)ccc1OC
• InChI: InChI=1S/C24H28N4O3/c1-28-13-11-18-23(17-6-4-5-7-19(17)26-24(18)28)27-22(29)15-25-12-10-16-8-9-20(30-2)21(14-16)31-3/h4-9,14,25H,10-13,15H2,1-3H3,(H,26,27,29)
• InChIKey: GSXIMDBYUXTGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-{1-methyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-yl}acetamide
• IUPAC Traditional name: 2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-{1-methyl-2H,3H-pyrrolo[2,3-b]quinolin-4-yl}acetamide

Database IDs

• PubChem SID: 164248642
• PubChem CID: 1784468

CALCULATED PROPERTIES

• Acid pKa: 12.549762
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6017946
• LogD (pH = 7.4): 2.0698047
• Log P: 3.317243
• Molar Refractivity: 123.3223 cm^3
• Polarizability: 47.440792 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds