N-{3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl}acetamide

• ChemBase ID: 223704
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: C1(C(=O)N(c2c1cccc2)C)(C(c1c[nH]c2c1cccn2)O)NC(=O)C
• Canonical SMILES: CC(=O)NC1(C(=O)N(c2c1cccc2)C)C(c1c[nH]c2c1cccn2)O
• InChI: InChI=1S/C19H18N4O3/c1-11(24)22-19(14-7-3-4-8-15(14)23(2)18(19)26)16(25)13-10-21-17-12(13)6-5-9-20-17/h3-10,16,25H,1-2H3,(H,20,21)(H,22,24)
• InChIKey: BHQZXJJWCICVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl}acetamide
• IUPAC Traditional name: N-{3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-methyl-2-oxoindol-3-yl}acetamide

Database IDs

• PubChem SID: 164279614
• PubChem CID: 49652427

CALCULATED PROPERTIES

• Acid pKa: 11.670991
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3347645
• LogD (pH = 7.4): 0.3513332
• Log P: 0.35157034
• Molar Refractivity: 94.5623 cm^3
• Polarizability: 36.908985 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds