methyl 3-amino-5-chloro-1H-indole-2-carboxylate

• ChemBase ID: 36011
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c1(ccc2[nH]c(c(c2c1)N)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1[nH]c2c(c1N)cc(cc2)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-15-10(14)9-8(12)6-4-5(11)2-3-7(6)13-9/h2-4,13H,12H2,1H3
• InChIKey: JXHYLGFLCQKTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-chloro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-chloro-1H-indole-2-carboxylate
• Synonyms: Methyl 3-amino-5-chloro-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD07364723
• PubChem SID: 160999318
• PubChem CID: 4777899

CALCULATED PROPERTIES

• Acid pKa: 14.105988
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4206047
• LogD (pH = 7.4): 2.4206045
• Log P: 2.4206047
• Molar Refractivity: 58.5525 cm^3
• Polarizability: 22.972166 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false