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

• ChemBase ID: 155613
• Molecular Formular: C26H23N3O
• Molecular Mass: 393.48032
• Monoisotopic Mass: 393.18411237
• SMILES: c1ccc(cc1)CC(=O)Nc1c2ccccc2nc2c1CCN2Cc1ccccc1
• Canonical SMILES: O=C(Nc1c2CCN(c2nc2c1cccc2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H23N3O/c30-24(17-19-9-3-1-4-10-19)28-25-21-13-7-8-14-23(21)27-26-22(25)15-16-29(26)18-20-11-5-2-6-12-20/h1-14H,15-18H2,(H,27,28,30)
• InChIKey: HVIAKQBMYMKWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-benzyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-yl}-2-phenylacetamide
• IUPAC Traditional name: N-{1-benzyl-2H,3H-pyrrolo[2,3-b]quinolin-4-yl}-2-phenylacetamide
• Synonyms: N-(1-Benzyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)-2-phenylacetamide; PGP-4008

Database IDs

• MDL Number: MFCD03452998
• PubChem SID: 162249751
• PubChem CID: 9821937

CALCULATED PROPERTIES

• Acid pKa: 12.917489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.598538
• LogD (pH = 7.4): 5.605202
• Log P: 5.6698136
• Molar Refractivity: 122.2285 cm^3
• Polarizability: 46.94208 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C26H23N3O

DETAILS

Sigma Aldrich - P6490

Application
Selectively inhibits P-glycoprotein.