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

• ChemBase ID: 221224
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(oc2c(c1)cccc2)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](NC(=O)c1cc2c(o1)cccc2)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c1-14(25-22(27)20-12-15-6-2-5-9-19(15)28-20)21(26)23-11-10-16-13-24-18-8-4-3-7-17(16)18/h2-9,12-14,24H,10-11H2,1H3,(H,23,26)(H,25,27)/t14-/m0/s1
• InChIKey: WTPANDWZPOIXSF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277134
• PubChem CID: 42507369

CALCULATED PROPERTIES

• Acid pKa: 13.102382
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.702064
• LogD (pH = 7.4): 2.7020633
• Log P: 2.702064
• Molar Refractivity: 106.5032 cm^3
• Polarizability: 42.774544 Å^3
• Polar Surface Area: 87.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds