3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(thiophen-2-ylmethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 213266
• Molecular Formular: C22H18N2O2S
• Molecular Mass: 374.45552
• Monoisotopic Mass: 374.10889883
• SMILES: C1(c2c([nH]c3c2cccc3)C)(C(=O)N(c2c1cccc2)Cc1sccc1)O
• Canonical SMILES: O=C1N(Cc2cccs2)c2c(C1(O)c1c(C)[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C22H18N2O2S/c1-14-20(16-8-2-4-10-18(16)23-14)22(26)17-9-3-5-11-19(17)24(21(22)25)13-15-7-6-12-27-15/h2-12,23,26H,13H2,1H3
• InChIKey: YLEGXMOXAJOFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(thiophen-2-ylmethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(thiophen-2-ylmethyl)indol-2-one

Database IDs

• PubChem SID: 164269176
• PubChem CID: 4966919

CALCULATED PROPERTIES

• Acid pKa: 11.307594
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8183463
• LogD (pH = 7.4): 3.8182933
• Log P: 3.818347
• Molar Refractivity: 106.556 cm^3
• Polarizability: 41.731544 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds