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

• ChemBase ID: 214676
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](NC(=O)Nc1c(C(=O)OC)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C21H21N3O5/c1-28-19(25)15-8-4-6-10-17(15)23-21(27)24-18(20(26)29-2)11-13-12-22-16-9-5-3-7-14(13)16/h3-10,12,18,22H,11H2,1-2H3,(H2,23,24,27)/t18-/m1/s1
• InChIKey: XICFDKXZTOTYHA-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270586
• PubChem CID: 7096990

CALCULATED PROPERTIES

• Acid pKa: 11.869342
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7022934
• LogD (pH = 7.4): 3.7022796
• Log P: 3.7022936
• Molar Refractivity: 107.5728 cm^3
• Polarizability: 41.85243 Å^3
• Polar Surface Area: 109.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds