1-butyl-1H-indole

• ChemBase ID: 163448
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: c1ccc2c(c1)ccn2CCCC
• Canonical SMILES: CCCCn1ccc2c1cccc2
• InChI: InChI=1S/C12H15N/c1-2-3-9-13-10-8-11-6-4-5-7-12(11)13/h4-8,10H,2-3,9H2,1H3
• InChIKey: PSGFPTUMYLIVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1H-indole
• IUPAC Traditional name: 1-butylindole
• Synonyms: 1-Butyl-1H-indole; 1-Butyl-indole; 1-Butylindole; 1-n-Butylindole; N-Butylindole

Database IDs

• CAS Number: 22014-99-9
• PubChem SID: 162257583
• PubChem CID: 11148010

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.619583
• LogD (pH = 7.4): 3.619583
• Log P: 3.619583
• Molar Refractivity: 55.9148 cm^3
• Polarizability: 22.957687 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B692380

Indole derivative with bactericidal activity.

REFERENCES

• Whitehead, C. et al.: J. Med. Chem. 17, 1298 (1974)