2-{2-[2-(4-chloro-1H-indol-1-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 223952
• Molecular Formular: C14H14ClN3O4
• Molecular Mass: 323.73166
• Monoisotopic Mass: 323.06728362
• SMILES: n1(c2c(cc1)c(Cl)ccc2)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cn1ccc2c1cccc2Cl)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H14ClN3O4/c15-10-2-1-3-11-9(10)4-5-18(11)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: WUPSWVQFZXPAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4-chloro-1H-indol-1-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(4-chloroindol-1-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164279862
• PubChem CID: 49652612

CALCULATED PROPERTIES

• Acid pKa: 3.6836996
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6474084
• LogD (pH = 7.4): -3.1448317
• Log P: 0.16714539
• Molar Refractivity: 78.5376 cm^3
• Polarizability: 31.457436 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