3-[3-(4-methoxyphenyl)oxirane-2-carbonyl]-1H-indole

• ChemBase ID: 234426
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: C1(OC1c1ccc(cc1)OC)C(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C1OC1C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H15NO3/c1-21-12-8-6-11(7-9-12)17-18(22-17)16(20)14-10-19-15-5-3-2-4-13(14)15/h2-10,17-19H,1H3
• InChIKey: XZMVEPJDUNOSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methoxyphenyl)oxirane-2-carbonyl]-1H-indole
• IUPAC Traditional name: 3-[3-(4-methoxyphenyl)oxirane-2-carbonyl]-1H-indole
• Synonyms: 1H-indol-3-yl[3-(4-methoxyphenyl)oxiran-2-yl]methanone

Database IDs

• CAS Number: 15849-58-8
• MDL Number: MFCD04638809
• PubChem SID: 164290336
• PubChem CID: 4404984

CALCULATED PROPERTIES

• Acid pKa: 12.970519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.122534
• LogD (pH = 7.4): 3.1225328
• Log P: 3.122534
• Molar Refractivity: 82.523 cm^3
• Polarizability: 33.194683 Å^3
• Polar Surface Area: 54.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.423

Product Information

• Purity: 95%