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

• ChemBase ID: 205945
• Molecular Formular: C23H25N3O7
• Molecular Mass: 455.4605
• Monoisotopic Mass: 455.16925016
• SMILES: c1(c(NC(=O)N[C@H](C(=O)OC)Cc2c[nH]c3c2cccc3)cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1cc(OC)c(cc1C(=O)OC)OC
• InChI: InChI=1S/C23H25N3O7/c1-30-19-10-15(21(27)32-3)17(11-20(19)31-2)25-23(29)26-18(22(28)33-4)9-13-12-24-16-8-6-5-7-14(13)16/h5-8,10-12,18,24H,9H2,1-4H3,(H2,25,26,29)/t18-/m0/s1
• InChIKey: LDBYUKGNWDJIQH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261855
• PubChem CID: 1806228

CALCULATED PROPERTIES

• Acid pKa: 11.882166
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.386951
• LogD (pH = 7.4): 3.3869376
• Log P: 3.3869512
• Molar Refractivity: 120.4992 cm^3
• Polarizability: 46.918743 Å^3
• Polar Surface Area: 127.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds