ethyl 4-amino-5-methoxy-1,2-dimethyl-1H-indole-3-carboxylate

• ChemBase ID: 31058
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: c1(c2c(n(c1C)C)ccc(c2N)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1c(N)c(OC)cc2)C
• InChI: InChI=1S/C14H18N2O3/c1-5-19-14(17)11-8(2)16(3)9-6-7-10(18-4)13(15)12(9)11/h6-7H,5,15H2,1-4H3
• InChIKey: OJVDAHGMVXXENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-5-methoxy-1,2-dimethyl-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-5-methoxy-1,2-dimethylindole-3-carboxylate
• Synonyms: ethyl 4-amino-5-methoxy-1,2-dimethyl-1H-indole-3-carboxylate; 4-Amino-5-methoxy-1,2-dimethyl-1H-indole-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03848208
• PubChem SID: 160994365
• PubChem CID: 938091

CALCULATED PROPERTIES

• Acid pKa: 18.763535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8682934
• LogD (pH = 7.4): 1.8689249
• Log P: 1.8689328
• Molar Refractivity: 75.1284 cm^3
• Polarizability: 28.978779 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false