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

• ChemBase ID: 183305
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)N
• Canonical SMILES: COc1cc2c(CCNC(=O)N)c[nH]c2cc1
• InChI: InChI=1S/C12H15N3O2/c1-17-9-2-3-11-10(6-9)8(7-15-11)4-5-14-12(13)16/h2-3,6-7,15H,4-5H2,1H3,(H3,13,14,16)
• InChIKey: BWYXKGUCRNDMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239215
• PubChem CID: 790198

CALCULATED PROPERTIES

• Acid pKa: 15.238153
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.81406724
• LogD (pH = 7.4): 0.81406724
• Log P: 0.81406724
• Molar Refractivity: 64.9566 cm^3
• Polarizability: 25.910648 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds