N-(1H-indol-4-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

• ChemBase ID: 222132
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: C(=O)(Nc1c2c([nH]cc2)ccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1cccc3c1cc[nH]3)c[nH]2
• InChI: InChI=1S/C21H20N4O3/c1-28-14-5-6-18-16(11-14)13(12-24-18)7-9-23-20(26)21(27)25-19-4-2-3-17-15(19)8-10-22-17/h2-6,8,10-12,22,24H,7,9H2,1H3,(H,23,26)(H,25,27)
• InChIKey: SMJOTCGFEHQJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

Database IDs

• PubChem SID: 164278042
• PubChem CID: 39377686

CALCULATED PROPERTIES

• Acid pKa: 10.7912245
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.6402688
• LogD (pH = 7.4): 2.6401033
• Log P: 2.6402707
• Molar Refractivity: 107.4386 cm^3
• Polarizability: 42.62725 Å^3
• Polar Surface Area: 99.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds