methyl 2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4,5-dimethoxybenzoate

• ChemBase ID: 205196
• Molecular Formular: C21H23N3O5
• Molecular Mass: 397.42442
• Monoisotopic Mass: 397.16377085
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)NCCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)NCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-18-10-15(20(25)29-3)17(11-19(18)28-2)24-21(26)22-9-8-13-12-23-16-7-5-4-6-14(13)16/h4-7,10-12,23H,8-9H2,1-3H3,(H2,22,24,26)
• InChIKey: PELUZSHXALNHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4,5-dimethoxybenzoate

Database IDs

• PubChem SID: 164261106
• PubChem CID: 1772216

CALCULATED PROPERTIES

• Acid pKa: 11.943913
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5511174
• LogD (pH = 7.4): 3.5511057
• Log P: 3.5511174
• Molar Refractivity: 109.9002 cm^3
• Polarizability: 42.438274 Å^3
• Polar Surface Area: 101.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds