4-(1H-indol-3-yl)-N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}butanamide

• ChemBase ID: 222648
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCCc1c[nH]c2c1cccc2)NCCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C24H26N4O2/c1-28-21-11-5-2-7-17(21)15-22(28)24(30)26-14-13-25-23(29)12-6-8-18-16-27-20-10-4-3-9-19(18)20/h2-5,7,9-11,15-16,27H,6,8,12-14H2,1H3,(H,25,29)(H,26,30)
• InChIKey: HUPYXYLIYLOTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}butanamide
• IUPAC Traditional name: 4-(1H-indol-3-yl)-N-{2-[(1-methylindol-2-yl)formamido]ethyl}butanamide

Database IDs

• PubChem SID: 164278558
• PubChem CID: 39378339

CALCULATED PROPERTIES

• Acid pKa: 15.511924
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.1341028
• LogD (pH = 7.4): 3.1341033
• Log P: 3.1341033
• Molar Refractivity: 118.2978 cm^3
• Polarizability: 47.229065 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds