N-(1H-indol-6-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

• ChemBase ID: 222226
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: C(=O)(C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1ccc3c(c1)[nH]cc3)c[nH]2
• InChI: InChI=1S/C21H20N4O3/c1-28-16-4-5-18-17(11-16)14(12-24-18)7-9-23-20(26)21(27)25-15-3-2-13-6-8-22-19(13)10-15/h2-6,8,10-12,22,24H,7,9H2,1H3,(H,23,26)(H,25,27)
• InChIKey: SSJRSIOXZWHSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-6-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide
• IUPAC Traditional name: N-(1H-indol-6-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

Database IDs

• PubChem SID: 164278136
• PubChem CID: 39377820

CALCULATED PROPERTIES

• Acid pKa: 11.063181
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.6402698
• LogD (pH = 7.4): 2.6401813
• Log P: 2.6402707
• Molar Refractivity: 107.4386 cm^3
• Polarizability: 42.624737 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