5-chloro-N-[2-(2-{2-[(5-chloro-1H-indol-2-yl)formamido]ethoxy}ethoxy)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 1852
• Molecular Formular: C24H24Cl2N4O4
• Molecular Mass: 503.37776
• Monoisotopic Mass: 502.11746063
• SMILES: Clc1cc2c([nH]c(c2)C(=O)NCCOCCOCCNC(=O)c2cc3c([nH]2)ccc(Cl)c3)cc1
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)
• InChIKey: MWWXABBBAPKJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-(2-{2-[(5-chloro-1H-indol-2-yl)formamido]ethoxy}ethoxy)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-[2-(2-{2-[(5-chloro-1H-indol-2-yl)formamido]ethoxy}ethoxy)ethyl]-1H-indole-2-carboxamide
• Synonyms: 1,2-bis(2-(5-chloroindole-2-carbonylamino)ethoxy)ethane; bis[5-chloro-1h-indol-2-yl-carbonyl-aminoethyl]-ethylene glycol; CP-526423; CP-526423

Database IDs

• PubChem SID: 46504966; 160965307
• PubChem CID: 445383

CALCULATED PROPERTIES

ALOGPS 2.1

• Solubility (Water): 2.63e-03 g/l
• Log P: 3.67
• LOG S: -5.28

JChem

• Acid pKa: 11.952159
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.0752637
• LogD (pH = 7.4): 3.0752532
• Log P: 3.075264
• Molar Refractivity: 131.7218 cm^3
• Polarizability: 52.18367 Å^3
• Polar Surface Area: 108.24 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

DrugBank - DB02089

Drug information: experimental