2-{2-[2-(6-chloro-1H-indol-1-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 223471
• Molecular Formular: C14H14ClN3O4
• Molecular Mass: 323.73166
• Monoisotopic Mass: 323.06728362
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cn1ccc2c1cc(Cl)cc2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H14ClN3O4/c15-10-2-1-9-3-4-18(11(9)5-10)8-13(20)16-6-12(19)17-7-14(21)22/h1-5H,6-8H2,(H,16,20)(H,17,19)(H,21,22)
• InChIKey: PDSMIVLVKOLJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(6-chloro-1H-indol-1-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(6-chloroindol-1-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164279381
• PubChem CID: 49652252

CALCULATED PROPERTIES

• Acid pKa: 3.6852179
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6459417
• LogD (pH = 7.4): -3.1442335
• Log P: 0.16714539
• Molar Refractivity: 78.5376 cm^3
• Polarizability: 31.44891 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