2-(butylamino)-1-(1H-indol-3-yl)ethan-1-one hydrochloride

• ChemBase ID: 181780
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CNCCCC.Cl
• Canonical SMILES: CCCCNCC(=O)c1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C14H18N2O.ClH/c1-2-3-8-15-10-14(17)12-9-16-13-7-5-4-6-11(12)13;/h4-7,9,15-16H,2-3,8,10H2,1H3;1H
• InChIKey: HFPPLUCSBUQTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylamino)-1-(1H-indol-3-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(butylamino)-1-(1H-indol-3-yl)ethanone hydrochloride

Database IDs

• PubChem SID: 164237690
• PubChem CID: 2827477

CALCULATED PROPERTIES

• Acid pKa: 13.195757
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.27015322
• LogD (pH = 7.4): 1.4303546
• Log P: 2.462005
• Molar Refractivity: 69.5552 cm^3
• Polarizability: 28.224817 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds