3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole

C21H20Cl2F3N3O2S — CID 25024731

IUPAC3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C21H20Cl2F3N3O2S/c1-27-6-8-28(9-7-27)12-14-2-5-19-16(10-14)18(23)13-29(19)32(30,31)20-11-15(21(24,25)26)3-4-17(20)22/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyDICDWWQEBHMZRO-UHFFFAOYSA-N
MW506.38 g/mol
LogP4.95
Rot. Bonds4

About 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole

3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 25024731) has the molecular formula C21H20Cl2F3N3O2S and a molecular weight of 506.38 g/mol. Its IUPAC name is 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID25024731
Molecular FormulaC21H20Cl2F3N3O2S
Molecular Weight506.38 g/mol
Exact Mass505.06
IUPAC Name3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C21H20Cl2F3N3O2S/c1-27-6-8-28(9-7-27)12-14-2-5-19-16(10-14)18(23)13-29(19)32(30,31)20-11-15(21(24,25)26)3-4-17(20)22/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyDICDWWQEBHMZRO-UHFFFAOYSA-N
XLogP4.95
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole (CID 25024731) is 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole is CN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is DICDWWQEBHMZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O2S/c1-27-6-8-28(9-7-27)12-14-2-5-19-16(10-14)18(23)13-29(19)32(30,31)20-11-15(21(24,25)26)3-4-17(20)22/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole?
3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 506.38 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 25024731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).