3-[2-(1H-indol-3-yl)ethyl]-1-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea

• ChemBase ID: 195831
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)NC(c1cc(C(=C)C)ccc1)(C)C
• Canonical SMILES: O=C(NC(c1cccc(c1)C(=C)C)(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N3O/c1-16(2)17-8-7-9-19(14-17)23(3,4)26-22(27)24-13-12-18-15-25-21-11-6-5-10-20(18)21/h5-11,14-15,25H,1,12-13H2,2-4H3,(H2,24,26,27)
• InChIKey: VHFLJEKQUJXWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-indol-3-yl)ethyl]-1-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
• IUPAC Traditional name: 3-[2-(1H-indol-3-yl)ethyl]-1-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea

Database IDs

• PubChem SID: 164251741
• PubChem CID: 1319832

CALCULATED PROPERTIES

• Acid pKa: 15.181917
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 4.6531363
• LogD (pH = 7.4): 4.6531363
• Log P: 4.6531363
• Molar Refractivity: 111.028 cm^3
• Polarizability: 43.952595 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds