methyl 3-(2-chloroacetyl)-1H-indole-5-carboxylate

• ChemBase ID: 282556
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c2cc(C(=O)OC)ccc2[nH]c1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c[nH]c2c1cc(cc2)C(=O)OC
• InChI: InChI=1S/C12H10ClNO3/c1-17-12(16)7-2-3-10-8(4-7)9(6-14-10)11(15)5-13/h2-4,6,14H,5H2,1H3
• InChIKey: JAXDITYKGJUIHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloroacetyl)-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 3-(2-chloroacetyl)-1H-indole-5-carboxylate
• Synonyms: methyl 3-(2-chloroacetyl)-1H-indole-5-carboxylate

Database IDs

• MDL Number: MFCD18089662
• PubChem SID: 180668087
• PubChem CID: 15729287

CALCULATED PROPERTIES

• Acid pKa: 12.525735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.170476
• LogD (pH = 7.4): 2.1704729
• Log P: 2.1704762
• Molar Refractivity: 64.3258 cm^3
• Polarizability: 25.526436 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%