2-[3-(6-chloro-1H-indol-1-yl)propanamido]acetic acid

• ChemBase ID: 223958
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cc(Cl)cc2)NCC(=O)O
• InChI: InChI=1S/C13H13ClN2O3/c14-10-2-1-9-3-5-16(11(9)7-10)6-4-12(17)15-8-13(18)19/h1-3,5,7H,4,6,8H2,(H,15,17)(H,18,19)
• InChIKey: AUYXEEDSODKUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(6-chloro-1H-indol-1-yl)propanamido]acetic acid
• IUPAC Traditional name: [3-(6-chloroindol-1-yl)propanamido]acetic acid

Database IDs

• PubChem SID: 164279868
• PubChem CID: 49652617

CALCULATED PROPERTIES

• Acid pKa: 3.8820188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.113590166
• LogD (pH = 7.4): -1.7133462
• Log P: 1.5094414
• Molar Refractivity: 70.4335 cm^3
• Polarizability: 28.346224 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds