5-chloro-1-(2-methoxyethyl)-1H-indole-3-carboxylic acid

• ChemBase ID: 121095
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: c1(c2c(n(c1)CCOC)ccc(c2)Cl)C(=O)O
• Canonical SMILES: COCCn1cc(c2c1ccc(c2)Cl)C(=O)O
• InChI: InChI=1S/C12H12ClNO3/c1-17-5-4-14-7-10(12(15)16)9-6-8(13)2-3-11(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,16)
• InChIKey: WBDSKCURKQNBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(2-methoxyethyl)-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid
• Synonyms: 5-chloro-1-(2-methoxyethyl)-1H-indole-3-carboxylic acid

Database IDs

• PubChem SID: 162215448
• PubChem CID: 60175447

CALCULATED PROPERTIES

• Acid pKa: 3.5163963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5344302
• LogD (pH = 7.4): -0.86008775
• Log P: 2.510336
• Molar Refractivity: 65.1457 cm^3
• Polarizability: 25.879625 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true