3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-phenylurea

• ChemBase ID: 209248
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Nc1ccccc1)c[nH]2
• InChI: InChI=1S/C18H19N3O2/c1-23-15-7-8-17-16(11-15)13(12-20-17)9-10-19-18(22)21-14-5-3-2-4-6-14/h2-8,11-12,20H,9-10H2,1H3,(H2,19,21,22)
• InChIKey: FWSHPXOIDGABMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-phenylurea
• IUPAC Traditional name: 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-phenylurea

Database IDs

• PubChem SID: 164265158
• PubChem CID: 1251353

CALCULATED PROPERTIES

• Acid pKa: 13.587677
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0553117
• LogD (pH = 7.4): 3.0553114
• Log P: 3.0553117
• Molar Refractivity: 91.4117 cm^3
• Polarizability: 35.511673 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds