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

• ChemBase ID: 259612
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(c2c(C(C1)CC(=O)O)cccc2)C
• Canonical SMILES: OC(=O)CC1CN(c2c1cccc2)C
• InChI: InChI=1S/C11H13NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,8H,6-7H2,1H3,(H,13,14)
• InChIKey: WREUYWYKNQHWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09035066
• PubChem SID: 164315522
• PubChem CID: 12237448

CALCULATED PROPERTIES

• Acid pKa: 3.5229356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68037504
• LogD (pH = 7.4): -1.0310017
• Log P: 1.1140907
• Molar Refractivity: 54.5342 cm^3
• Polarizability: 20.456944 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.992

Product Information

• Purity: 95%