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

• ChemBase ID: 74559
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCCl
• Canonical SMILES: ClCCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H15ClN2O/c14-7-5-13(17)15-8-6-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)
• InChIKey: OPKXWASJTNADKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93187-18-9
• MDL Number: MFCD00170615
• PubChem SID: 162039478
• PubChem CID: 588711

CALCULATED PROPERTIES

• Acid pKa: 14.52986
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0796406
• LogD (pH = 7.4): 2.0796406
• Log P: 2.0796406
• Molar Refractivity: 69.2693 cm^3
• Polarizability: 27.757355 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.601

Product Information

• Purity: 95%