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

• ChemBase ID: 221196
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c27-21(10-9-15-13-25-19-7-3-1-5-16(15)19)23-11-12-24-22(28)18-14-26-20-8-4-2-6-17(18)20/h1-8,13-14,25-26H,9-12H2,(H,23,27)(H,24,28)
• InChIKey: VZKIIZSGOSEICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277106
• PubChem CID: 42507338

CALCULATED PROPERTIES

• Acid pKa: 12.416578
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.5458572
• LogD (pH = 7.4): 2.5458534
• Log P: 2.5458574
• Molar Refractivity: 108.9226 cm^3
• Polarizability: 43.620365 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds