methyl 2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase ID: 194941
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(c(NC(=O)NCCc2c[nH]c3c2cccc3)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c1-25-18(23)15-7-3-5-9-17(15)22-19(24)20-11-10-13-12-21-16-8-4-2-6-14(13)16/h2-9,12,21H,10-11H2,1H3,(H2,20,22,24)
• InChIKey: RDTDQRWNHAYKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)benzoate

Database IDs

• PubChem SID: 164250851
• PubChem CID: 907009

CALCULATED PROPERTIES

• Acid pKa: 11.930855
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.8664598
• LogD (pH = 7.4): 3.866448
• Log P: 3.86646
• Molar Refractivity: 96.9738 cm^3
• Polarizability: 37.398766 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds