2-(3-cyclopropanecarbonyl-1H-indol-1-yl)acetic acid

• ChemBase ID: 18011
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(cn(c2c1cccc2)CC(=O)O)C(=O)C1CC1
• Canonical SMILES: OC(=O)Cn1cc(c2c1cccc2)C(=O)C1CC1
• InChI: InChI=1S/C14H13NO3/c16-13(17)8-15-7-11(14(18)9-5-6-9)10-3-1-2-4-12(10)15/h1-4,7,9H,5-6,8H2,(H,16,17)
• InChIKey: VPWSGHUZTRPPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (3-cyclopropanecarbonylindol-1-yl)acetic acid
• Synonyms: (3-Cyclopropanecarbonyl-indol-1-yl)-acetic acid; [3-(cyclopropylcarbonyl)-1H-indol-1-yl]acetic acid

Database IDs

• CAS Number: 708295-12-9
• MDL Number: MFCD05993133
• PubChem SID: 160981318
• PubChem CID: 972750

CALCULATED PROPERTIES

• Acid pKa: 4.1162324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7128505
• LogD (pH = 7.4): -0.9775539
• Log P: 2.111111
• Molar Refractivity: 65.9278 cm^3
• Polarizability: 26.415901 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false