(2S)-2-(1-benzofuran-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

• ChemBase ID: 221456
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c1(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C(C)C)oc2c(c1)cccc2
• Canonical SMILES: CC([C@@H](C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C24H25N3O3/c1-15(2)22(27-23(28)21-13-16-7-3-6-10-20(16)30-21)24(29)25-12-11-17-14-26-19-9-5-4-8-18(17)19/h3-10,13-15,22,26H,11-12H2,1-2H3,(H,25,29)(H,27,28)/t22-/m0/s1
• InChIKey: PDDZMFUTALNFAG-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1-benzofuran-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-(1-benzofuran-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

Database IDs

• PubChem SID: 164277366
• PubChem CID: 29147393

CALCULATED PROPERTIES

• Acid pKa: 13.095341
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.5895593
• LogD (pH = 7.4): 3.5895584
• Log P: 3.5895593
• Molar Refractivity: 115.4988 cm^3
• Polarizability: 46.464973 Å^3
• Polar Surface Area: 87.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds