N-{1-methyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-yl}-3-phenylpropanamide

• ChemBase ID: 181792
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c12c(nc3c(c1NC(=O)CCc1ccccc1)cccc3)N(CC2)C
• Canonical SMILES: O=C(Nc1c2CCN(c2nc2c1cccc2)C)CCc1ccccc1
• InChI: InChI=1S/C21H21N3O/c1-24-14-13-17-20(16-9-5-6-10-18(16)22-21(17)24)23-19(25)12-11-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,22,23,25)
• InChIKey: RZDKMPGUPGKKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-methyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{1-methyl-2H,3H-pyrrolo[2,3-b]quinolin-4-yl}-3-phenylpropanamide

Database IDs

• PubChem SID: 164237702
• PubChem CID: 927780

CALCULATED PROPERTIES

• Acid pKa: 13.083077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2519875
• LogD (pH = 7.4): 4.3122044
• Log P: 4.3899093
• Molar Refractivity: 102.2169 cm^3
• Polarizability: 39.15689 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds