1-[2-(1H-indol-3-yl)ethyl]-3-propylurea

• ChemBase ID: 74552
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)NCCC
• Canonical SMILES: CCCNC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H19N3O/c1-2-8-15-14(18)16-9-7-11-10-17-13-6-4-3-5-12(11)13/h3-6,10,17H,2,7-9H2,1H3,(H2,15,16,18)
• InChIKey: WTIASEFLGMEIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-indol-3-yl)ethyl]-3-propylurea
• IUPAC Traditional name: 1-[2-(1H-indol-3-yl)ethyl]-3-propylurea
• Synonyms: 1-(2-indol-3-ylethyl)-3-propylurea

Database IDs

• MDL Number: MFCD02662312
• PubChem SID: 162039471
• PubChem CID: 2735231

CALCULATED PROPERTIES

• Acid pKa: 15.447051
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.074745
• LogD (pH = 7.4): 2.074745
• Log P: 2.074745
• Molar Refractivity: 72.6627 cm^3
• Polarizability: 28.94245 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true