1-(2-chloroethyl)-3-hydroxy-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 119060
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: C1(C(=O)N(c2c1cccc2)CCCl)(CC(=O)C)O
• Canonical SMILES: ClCCN1c2ccccc2C(C1=O)(O)CC(=O)C
• InChI: InChI=1S/C13H14ClNO3/c1-9(16)8-13(18)10-4-2-3-5-11(10)15(7-6-14)12(13)17/h2-5,18H,6-8H2,1H3
• InChIKey: VAXNGFZHXGDLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-3-hydroxy-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-(2-chloroethyl)-3-hydroxy-3-(2-oxopropyl)indol-2-one
• Synonyms: 1-(2-chloroethyl)-3-hydroxy-3-(2-oxopropyl)indolin-2-one

Database IDs

• PubChem SID: 162107775
• PubChem CID: 3114300

CALCULATED PROPERTIES

• Acid pKa: 11.696189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0060269
• LogD (pH = 7.4): 1.0060052
• Log P: 1.0060271
• Molar Refractivity: 67.6821 cm^3
• Polarizability: 26.248241 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true