2-{2-[2-(2-methyl-1H-indol-1-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 224057
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: n1(c(cc2c1cccc2)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cn1c(C)cc2c1cccc2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C15H17N3O4/c1-10-6-11-4-2-3-5-12(11)18(10)9-14(20)16-7-13(19)17-8-15(21)22/h2-6H,7-9H2,1H3,(H,16,20)(H,17,19)(H,21,22)
• InChIKey: MQDFFZALVJARQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-methyl-1H-indol-1-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(2-methylindol-1-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164279967
• PubChem CID: 49652700

CALCULATED PROPERTIES

• Acid pKa: 3.6805387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.054945
• LogD (pH = 7.4): -3.5505488
• Log P: -0.23733798
• Molar Refractivity: 78.8825 cm^3
• Polarizability: 31.288927 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds