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

• ChemBase ID: 261519
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(cn(c2c1cccc2)CC(=O)O)C(=O)N
• Canonical SMILES: OC(=O)Cn1cc(c2c1cccc2)C(=O)N
• InChI: InChI=1S/C11H10N2O3/c12-11(16)8-5-13(6-10(14)15)9-4-2-1-3-7(8)9/h1-5H,6H2,(H2,12,16)(H,14,15)
• InChIKey: SGHBCZQKOOSRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carbamoyl-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (3-carbamoylindol-1-yl)acetic acid
• Synonyms: 2-(3-carbamoyl-1H-indol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09816476
• PubChem SID: 164317429
• PubChem CID: 18071346

CALCULATED PROPERTIES

• Acid pKa: 4.0375733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.849137
• LogD (pH = 7.4): -2.512817
• Log P: 0.62430745
• Molar Refractivity: 57.2042 cm^3
• Polarizability: 22.569048 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.737

Product Information

• Purity: 95%