N-[2-(1H-indol-3-ylformamido)ethyl]-1H-indole-4-carboxamide

• ChemBase ID: 220868
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)NCCNC(=O)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H18N4O2/c25-19(15-5-3-7-17-14(15)8-9-21-17)22-10-11-23-20(26)16-12-24-18-6-2-1-4-13(16)18/h1-9,12,21,24H,10-11H2,(H,22,25)(H,23,26)
• InChIKey: PRGSRSDSJOCTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-ylformamido)ethyl]-1H-indole-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-ylformamido)ethyl]-1H-indole-4-carboxamide

Database IDs

• PubChem SID: 164276778
• PubChem CID: 42506948

CALCULATED PROPERTIES

• Acid pKa: 12.415265
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.121123
• LogD (pH = 7.4): 2.1211193
• Log P: 2.1211233
• Molar Refractivity: 100.2702 cm^3
• Polarizability: 39.71221 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