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

• ChemBase ID: 18766
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)CCOC)C(=O)O
• Canonical SMILES: COCCn1c(cc2c1ccc(c2)Cl)C(=O)O
• InChI: InChI=1S/C12H12ClNO3/c1-17-5-4-14-10-3-2-9(13)6-8(10)7-11(14)12(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)
• InChIKey: NNKVVQATCLRGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08146616
• PubChem SID: 160982073
• PubChem CID: 6504248

CALCULATED PROPERTIES

• Acid pKa: 3.383498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32699156
• LogD (pH = 7.4): -0.97669077
• Log P: 2.4303372
• Molar Refractivity: 65.0232 cm^3
• Polarizability: 25.87983 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false