2-amino-N-ethyl-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 30199
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)NCC)N
• Canonical SMILES: CCNC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C13H17N3O/c1-2-15-13(17)11(14)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,16H,2,7,14H2,1H3,(H,15,17)
• InChIKey: ITMWMUMGRHXBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-ethyl-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: 2-amino-N-ethyl-3-(1H-indol-3-yl)propanamide
• Synonyms: 2-Amino-N-ethyl-3-(1H-indol-3-yl)-propionamide

Database IDs

• MDL Number: MFCD03180266
• PubChem SID: 160993506
• PubChem CID: 3143284

CALCULATED PROPERTIES

• Acid pKa: 15.7164545
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.4079578
• LogD (pH = 7.4): 0.28648967
• Log P: 0.94991845
• Molar Refractivity: 67.6703 cm^3
• Polarizability: 27.500116 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false