N-[2-(1H-indol-3-ylformamido)ethyl]-1H-indole-3-carboxamide

• ChemBase ID: 220626
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)NCCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19(15-11-23-17-7-3-1-5-13(15)17)21-9-10-22-20(26)16-12-24-18-8-4-2-6-14(16)18/h1-8,11-12,23-24H,9-10H2,(H,21,25)(H,22,26)
• InChIKey: MLFUSDWOUSVCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276536
• PubChem CID: 42506629

CALCULATED PROPERTIES

• Acid pKa: 12.115774
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.121123
• LogD (pH = 7.4): 2.1211154
• Log P: 2.1211233
• Molar Refractivity: 100.2702 cm^3
• Polarizability: 39.714737 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds