2-(2-methyl-2,3-dihydro-1H-indol-1-yl)acetic acid

• ChemBase ID: 306409
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(c2c(CC1C)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(C)Cc2c1cccc2
• InChI: InChI=1S/C11H13NO2/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)
• InChIKey: HRKSSOYXXRCQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-2,3-dihydro-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (2-methyl-2,3-dihydroindol-1-yl)acetic acid
• Synonyms: (2-methyl-2,3-dihydro-1H-indol-1-yl)acetic acid

Database IDs

• CAS Number: 938361-05-8
• MDL Number: MFCD09710658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0000422
• LogD (pH = 7.4): -0.77126116
• Log P: 2.0157366
• Molar Refractivity: 54.2996 cm^3
• Polarizability: 20.381447 Å^3
• Polar Surface Area: 40.54 Å^2