6-[1-(1H-indol-1-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 635983
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: N1(C(=O)c2c(C1)nccc2)C(Cn1ccc2c1cccc2)C
• Canonical SMILES: CC(N1Cc2c(C1=O)cccn2)Cn1ccc2c1cccc2
• InChI: InChI=1S/C18H17N3O/c1-13(11-20-10-8-14-5-2-3-7-17(14)20)21-12-16-15(18(21)22)6-4-9-19-16/h2-10,13H,11-12H2,1H3
• InChIKey: LYDWKCHVJKPJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(1H-indol-1-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[1-(indol-1-yl)propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[2-(1H-indol-1-yl)-1-methylethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968744
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4264135
• LogD (pH = 7.4): 2.4269915
• Log P: 2.4269989
• Molar Refractivity: 85.2963 cm^3
• Polarizability: 33.716263 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.53
• LOG S: -3.48
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3