2-amino-3-(1H-indol-3-yl)-N-propylpropanamide

• ChemBase ID: 189181
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)NCCC)N
• Canonical SMILES: CCCNC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C14H19N3O/c1-2-7-16-14(18)12(15)8-10-9-17-13-6-4-3-5-11(10)13/h3-6,9,12,17H,2,7-8,15H2,1H3,(H,16,18)
• InChIKey: CVCDKHDTHVZZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-indol-3-yl)-N-propylpropanamide
• IUPAC Traditional name: 2-amino-3-(1H-indol-3-yl)-N-propylpropanamide

Database IDs

• PubChem SID: 164245091
• PubChem CID: 3143285

CALCULATED PROPERTIES

• Acid pKa: 15.73222
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.88543135
• LogD (pH = 7.4): 0.80901605
• Log P: 1.4724408
• Molar Refractivity: 72.1943 cm^3
• Polarizability: 29.34647 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds