ethyl 5-(5-bromo-1H-indol-1-yl)pentanoate

• ChemBase ID: 291066
• Molecular Formular: C15H18BrNO2
• Molecular Mass: 324.21292
• Monoisotopic Mass: 323.05209082
• SMILES: O=C(OCC)CCCCn1ccc2c1ccc(Br)c2
• Canonical SMILES: CCOC(=O)CCCCn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C15H18BrNO2/c1-2-19-15(18)5-3-4-9-17-10-8-12-11-13(16)6-7-14(12)17/h6-8,10-11H,2-5,9H2,1H3
• InChIKey: GNJZABGSSONURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(5-bromo-1H-indol-1-yl)pentanoate
• IUPAC Traditional name: ethyl 5-(5-bromoindol-1-yl)pentanoate
• Synonyms: Ethyl 5-(5-bromo-1H-indol-1-yl)pentanoate

Database IDs

• CAS Number: 1065074-72-7
• PubChem SID: 180676597
• PubChem CID: 46738988

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0153646
• LogD (pH = 7.4): 4.0153646
• Log P: 4.0153646
• Molar Refractivity: 79.3217 cm^3
• Polarizability: 31.794815 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%