2-{[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}acetic acid

• ChemBase ID: 35065
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: N1(C(Cc2c1cccc2)C)C(=O)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCC(=O)N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C13H15NO3S/c1-9-6-10-4-2-3-5-11(10)14(9)12(15)7-18-8-13(16)17/h2-5,9H,6-8H2,1H3,(H,16,17)
• InChIKey: QGJUJIDZQZNDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl}acetic acid
• Synonyms: {[2-(2-Methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}acetic acid

Database IDs

• MDL Number: MFCD04035192
• PubChem SID: 160998372
• PubChem CID: 3241479

CALCULATED PROPERTIES

• Acid pKa: 4.042815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15671119
• LogD (pH = 7.4): -1.8222895
• Log P: 1.3117099
• Molar Refractivity: 70.4777 cm^3
• Polarizability: 27.28358 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false