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

• ChemBase ID: 262222
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(c(cc2c1cccc2)C(=O)N)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(cc2c1cccc2)C(=O)N
• InChI: InChI=1S/C11H10N2O3/c12-11(16)9-5-7-3-1-2-4-8(7)13(9)6-10(14)15/h1-5H,6H2,(H2,12,16)(H,14,15)
• InChIKey: BMHLDGCCINVGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09817216
• PubChem SID: 164318132
• PubChem CID: 18071347

CALCULATED PROPERTIES

• Acid pKa: 4.037701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9290129
• LogD (pH = 7.4): -2.5927396
• Log P: 0.5443086
• Molar Refractivity: 57.0817 cm^3
• Polarizability: 22.569082 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.077

Product Information

• Purity: 95%