6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole

C38H37Cl2N5O2S — CID 66987597

IUPAC6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole
SMILESCCN1CCN(Cc2nc(-c3ccccc3)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4cc(Cl)ccc34)[nH]2)CC1Cc1ccc(Cl)cc1
InChIInChI=1S/C38H37Cl2N5O2S/c1-3-44-20-19-43(23-31(44)21-27-11-13-29(39)14-12-27)25-36-41-37(28-7-5-4-6-8-28)38(42-36)34-24-45(35-22-30(40)15-18-33(34)35)48(46,47)32-16-9-26(2)10-17-32/h4-18,22,24,31H,3,19-21,23,25H2,1-2H3,(H,41,42)
InChIKeyKESQYNFZQWPYGD-UHFFFAOYSA-N
MW698.72 g/mol
LogP8.30
Rot. Bonds9

About 6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole

6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole (PubChem CID 66987597) has the molecular formula C38H37Cl2N5O2S and a molecular weight of 698.72 g/mol. Its IUPAC name is 6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole
PubChem CID66987597
Molecular FormulaC38H37Cl2N5O2S
Molecular Weight698.72 g/mol
Exact Mass697.20
IUPAC Name6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole
SMILESCCN1CCN(Cc2nc(-c3ccccc3)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4cc(Cl)ccc34)[nH]2)CC1Cc1ccc(Cl)cc1
InChIInChI=1S/C38H37Cl2N5O2S/c1-3-44-20-19-43(23-31(44)21-27-11-13-29(39)14-12-27)25-36-41-37(28-7-5-4-6-8-28)38(42-36)34-24-45(35-22-30(40)15-18-33(34)35)48(46,47)32-16-9-26(2)10-17-32/h4-18,22,24,31H,3,19-21,23,25H2,1-2H3,(H,41,42)
InChIKeyKESQYNFZQWPYGD-UHFFFAOYSA-N
XLogP8.30
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.72
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole (CID 66987597) is 6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole is CCN1CCN(Cc2nc(-c3ccccc3)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4cc(Cl)ccc34)[nH]2)CC1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole?
The InChIKey is KESQYNFZQWPYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N5O2S/c1-3-44-20-19-43(23-31(44)21-27-11-13-29(39)14-12-27)25-36-41-37(28-7-5-4-6-8-28)38(42-36)34-24-45(35-22-30(40)15-18-33(34)35)48(46,47)32-16-9-26(2)10-17-32/h4-18,22,24,31H,3,19-21,23,25H2,1-2H3,(H,41,42).
What are the key properties of 6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole?
6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole has a molecular weight of 698.72 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 66987597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).