1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole

C20H22BrN3O2S — CID 10026658

IUPAC1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)CC1
InChIInChI=1S/C20H22BrN3O2S/c1-22-10-12-23(13-11-22)14-16-15-24(20-5-3-2-4-19(16)20)27(25,26)18-8-6-17(21)7-9-18/h2-9,15H,10-14H2,1H3
InChIKeyWDGCEXWXLYNQSC-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.39
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole

1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 10026658) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID10026658
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC Name1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)CC1
InChIInChI=1S/C20H22BrN3O2S/c1-22-10-12-23(13-11-22)14-16-15-24(20-5-3-2-4-19(16)20)27(25,26)18-8-6-17(21)7-9-18/h2-9,15H,10-14H2,1H3
InChIKeyWDGCEXWXLYNQSC-UHFFFAOYSA-N
XLogP3.39
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole (CID 10026658) is 1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole is CN1CCN(Cc2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is WDGCEXWXLYNQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-22-10-12-23(13-11-22)14-16-15-24(20-5-3-2-4-19(16)20)27(25,26)18-8-6-17(21)7-9-18/h2-9,15H,10-14H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 448.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 10026658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).