2-[2-(1H-indol-2-ylformamido)acetamido]acetic acid

• ChemBase ID: 219708
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CNC(=O)c1cc2c([nH]1)cccc2)NCC(=O)O
• InChI: InChI=1S/C13H13N3O4/c17-11(14-7-12(18)19)6-15-13(20)10-5-8-3-1-2-4-9(8)16-10/h1-5,16H,6-7H2,(H,14,17)(H,15,20)(H,18,19)
• InChIKey: WIXDNVYSPUZNNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-indol-2-ylformamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(1H-indol-2-ylformamido)acetamido]acetic acid

Database IDs

• PubChem SID: 164275618
• PubChem CID: 16409600

CALCULATED PROPERTIES

• Acid pKa: 3.687501
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.3718567
• LogD (pH = 7.4): -3.8714447
• Log P: -0.56097466
• Molar Refractivity: 69.8852 cm^3
• Polarizability: 27.496912 Å^3
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds