3-(1H-indol-3-yl)-N-[2-(1H-indol-6-ylformamido)ethyl]propanamide

• ChemBase ID: 220802
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCCNC(=O)c1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCNC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H22N4O2/c27-21(8-7-17-14-26-19-4-2-1-3-18(17)19)24-11-12-25-22(28)16-6-5-15-9-10-23-20(15)13-16/h1-6,9-10,13-14,23,26H,7-8,11-12H2,(H,24,27)(H,25,28)
• InChIKey: VXOGKBFPYLLOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-[2-(1H-indol-6-ylformamido)ethyl]propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-[2-(1H-indol-6-ylformamido)ethyl]propanamide

Database IDs

• PubChem SID: 164276712
• PubChem CID: 42506866

CALCULATED PROPERTIES

• Acid pKa: 14.680408
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.5458572
• LogD (pH = 7.4): 2.5458574
• Log P: 2.5458574
• Molar Refractivity: 108.9226 cm^3
• Polarizability: 43.615486 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