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

• ChemBase ID: 223962
• Molecular Formular: C24H23N5O4
• Molecular Mass: 445.47052
• Monoisotopic Mass: 445.17500424
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCc3c4c([nH]c3)ccc(c4)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)c[nH]2
• InChI: InChI=1S/C24H23N5O4/c1-29-12-11-25-22(29)21(30)15-3-5-17(6-4-15)28-24(32)23(31)26-10-9-16-14-27-20-8-7-18(33-2)13-19(16)20/h3-8,11-14,27H,9-10H2,1-2H3,(H,26,31)(H,28,32)
• InChIKey: BMVWXFAFINXHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279872
• PubChem CID: 49652621

CALCULATED PROPERTIES

• Acid pKa: 10.8826685
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4676518
• LogD (pH = 7.4): 2.483272
• Log P: 2.4836128
• Molar Refractivity: 124.2563 cm^3
• Polarizability: 47.64176 Å^3
• Polar Surface Area: 118.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds