ethyl 6-amino-2-phenyl-1H-indole-3-carboxylate

• ChemBase ID: 66917
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: [nH]1c(c(c2ccc(cc12)N)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c([nH]c2c1ccc(c2)N)c1ccccc1
• InChI: InChI=1S/C17H16N2O2/c1-2-21-17(20)15-13-9-8-12(18)10-14(13)19-16(15)11-6-4-3-5-7-11/h3-10,19H,2,18H2,1H3
• InChIKey: OYXBHEIHHDRPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-2-phenyl-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 6-amino-2-phenyl-1H-indole-3-carboxylate
• Synonyms: Ethyl 6-amino-2-phenyl-1H-indole-3-carboxylate

Database IDs

• CAS Number: 945655-38-9
• MDL Number: MFCD09953516
• PubChem SID: 162032653
• PubChem CID: 52987582

CALCULATED PROPERTIES

• Acid pKa: 11.956456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.164366
• LogD (pH = 7.4): 3.1705036
• Log P: 3.1705933
• Molar Refractivity: 83.6325 cm^3
• Polarizability: 33.964275 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%