(2S)-2-[(4,5-dimethoxy-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 221061
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: c12cc([nH]c1ccc(c2OC)OC)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1c(OC)ccc2c1cc([nH]2)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H26N4O4/c1-14(23(29)25-11-10-15-13-26-18-7-5-4-6-16(15)18)27-24(30)20-12-17-19(28-20)8-9-21(31-2)22(17)32-3/h4-9,12-14,26,28H,10-11H2,1-3H3,(H,25,29)(H,27,30)/t14-/m0/s1
• InChIKey: SKXJBEYALCJRNX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,5-dimethoxy-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: (2S)-2-[(4,5-dimethoxy-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164276971
• PubChem CID: 42507187

CALCULATED PROPERTIES

• Acid pKa: 12.96959
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.32636
• LogD (pH = 7.4): 2.326359
• Log P: 2.32636
• Molar Refractivity: 121.675 cm^3
• Polarizability: 48.622856 Å^3
• Polar Surface Area: 108.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds