4-(1-benzofuran-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]butanamide

• ChemBase ID: 221620
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(oc2c(c1)cccc2)C(=O)NCCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCNC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H23N3O3/c27-22(24-13-11-17-15-26-19-8-3-2-7-18(17)19)10-5-12-25-23(28)21-14-16-6-1-4-9-20(16)29-21/h1-4,6-9,14-15,26H,5,10-13H2,(H,24,27)(H,25,28)
• InChIKey: PTCVZKLYDOOSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(1-benzofuran-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]butanamide

Database IDs

• PubChem SID: 164277530
• PubChem CID: 29147829

CALCULATED PROPERTIES

• Acid pKa: 14.449782
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.6589735
• LogD (pH = 7.4): 2.6589737
• Log P: 2.6589737
• Molar Refractivity: 111.4637 cm^3
• Polarizability: 44.61973 Å^3
• Polar Surface Area: 87.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds