3-hydroxy-3-(1H-indol-3-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 210197
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: C1(c2c[nH]c3c2cccc3)(C(=O)N(c2c1cccc2)C(C)C)O
• Canonical SMILES: CC(N1c2ccccc2C(C1=O)(O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H18N2O2/c1-12(2)21-17-10-6-4-8-14(17)19(23,18(21)22)15-11-20-16-9-5-3-7-13(15)16/h3-12,20,23H,1-2H3
• InChIKey: GYQXTTPCZDSQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(1H-indol-3-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-3-(1H-indol-3-yl)-1-isopropylindol-2-one

Database IDs

• PubChem SID: 164266107
• PubChem CID: 3642928

CALCULATED PROPERTIES

• Acid pKa: 11.302284
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7548134
• LogD (pH = 7.4): 2.7547598
• Log P: 2.7548141
• Molar Refractivity: 89.0712 cm^3
• Polarizability: 35.427265 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds