N-[2-(1H-indol-2-ylformamido)ethyl]-N'-(1H-indol-5-yl)ethanediamide

• ChemBase ID: 221467
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCCNC(=O)C(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(C(=O)NCCNC(=O)c1cc2c([nH]1)cccc2)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H19N5O3/c27-19(18-12-13-3-1-2-4-17(13)26-18)23-9-10-24-20(28)21(29)25-15-5-6-16-14(11-15)7-8-22-16/h1-8,11-12,22,26H,9-10H2,(H,23,27)(H,24,28)(H,25,29)
• InChIKey: ZWOLAOXAYHLPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-2-ylformamido)ethyl]-N'-(1H-indol-5-yl)ethanediamide
• IUPAC Traditional name: N-[2-(1H-indol-2-ylformamido)ethyl]-N'-(1H-indol-5-yl)ethanediamide

Database IDs

• PubChem SID: 164277377
• PubChem CID: 29147416

CALCULATED PROPERTIES

• Acid pKa: 11.115581
• H Acceptors: 3
• H Donor: 5
• LogD (pH = 5.5): 1.5808451
• LogD (pH = 7.4): 1.5807673
• Log P: 1.5808461
• Molar Refractivity: 109.5494 cm^3
• Polarizability: 42.936584 Å^3
• Polar Surface Area: 118.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds