N-[3-(dimethylamino)propyl]-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide

• ChemBase ID: 220142
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: c1(c(NC(=O)C(=O)NCCCN(C)C)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CN(CCCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H29N5O3/c1-29(2)15-7-13-25-23(31)24(32)28-21-11-6-4-9-19(21)22(30)26-14-12-17-16-27-20-10-5-3-8-18(17)20/h3-6,8-11,16,27H,7,12-15H2,1-2H3,(H,25,31)(H,26,30)(H,28,32)
• InChIKey: PYBDPWNMLYEZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide

Database IDs

• PubChem SID: 164276052
• PubChem CID: 17571986

CALCULATED PROPERTIES

• Acid pKa: 10.460676
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.82153577
• LogD (pH = 7.4): 0.6097004
• Log P: 2.2946594
• Molar Refractivity: 126.7485 cm^3
• Polarizability: 48.45967 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds