3-[1-(1H-indol-3-yl)propan-2-yl]-1-(4-methoxybenzoyl)urea

• ChemBase ID: 180964
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N(C(=O)NC(Cc1c[nH]c2c1cccc2)C)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H21N3O3/c1-13(11-15-12-21-18-6-4-3-5-17(15)18)22-20(25)23-19(24)14-7-9-16(26-2)10-8-14/h3-10,12-13,21H,11H2,1-2H3,(H2,22,23,24,25)
• InChIKey: QYUAAGSSJPENFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-indol-3-yl)propan-2-yl]-1-(4-methoxybenzoyl)urea
• IUPAC Traditional name: 3-[1-(1H-indol-3-yl)propan-2-yl]-1-(4-methoxybenzoyl)urea

Database IDs

• PubChem SID: 164236874
• PubChem CID: 3734306

CALCULATED PROPERTIES

• Acid pKa: 10.771003
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.073422
• LogD (pH = 7.4): 3.0732415
• Log P: 3.073425
• Molar Refractivity: 99.6118 cm^3
• Polarizability: 39.044163 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds