2-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 253834
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H15ClN2O/c1-9(14)13(17)15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,16H,6-7H2,1H3,(H,15,17)
• InChIKey: FUGAXVJSGRGEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
• Synonyms: 2-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• CAS Number: 928713-06-8
• MDL Number: MFCD09673373
• PubChem SID: 164309744
• PubChem CID: 16495690

CALCULATED PROPERTIES

• Acid pKa: 13.528144
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.4113922
• LogD (pH = 7.4): 2.4113917
• Log P: 2.4113922
• Molar Refractivity: 69.0638 cm^3
• Polarizability: 27.76104 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%