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

C20H21BrFN3O2S — CID 10004719

IUPAC4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3cccc(Br)c23)CC1
InChIInChI=1S/C20H21BrFN3O2S/c1-23-9-11-24(12-10-23)13-15-14-25(19-4-2-3-18(21)20(15)19)28(26,27)17-7-5-16(22)6-8-17/h2-8,14H,9-13H2,1H3
InChIKeySERXWDAUKDFLTJ-UHFFFAOYSA-N
MW466.38 g/mol
LogP3.53
Rot. Bonds4

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

4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 10004719) has the molecular formula C20H21BrFN3O2S and a molecular weight of 466.38 g/mol. Its IUPAC name is 4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID10004719
Molecular FormulaC20H21BrFN3O2S
Molecular Weight466.38 g/mol
Exact Mass465.05
IUPAC Name4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3cccc(Br)c23)CC1
InChIInChI=1S/C20H21BrFN3O2S/c1-23-9-11-24(12-10-23)13-15-14-25(19-4-2-3-18(21)20(15)19)28(26,27)17-7-5-16(22)6-8-17/h2-8,14H,9-13H2,1H3
InChIKeySERXWDAUKDFLTJ-UHFFFAOYSA-N
XLogP3.53
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
1-(3-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24965682
1-(4-fluorophenyl)sulfonyl-3-(4-methylpiperazin-1-yl)indole
CID 23624297
1-[(8-bromonaphthalen-1-yl)methyl]-4-methylpiperazine
CID 171934677
3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24966735
1-(2-bromophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24965679
1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole
CID 10480841
1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
CID 52675587
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874
4-[(4-bromo-1-methylindol-3-yl)methyl]morpholine
CID 117171194
1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
CID 66852737
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole (CID 10004719) is 4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole is CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3cccc(Br)c23)CC1.
What is the InChIKey of 4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is SERXWDAUKDFLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O2S/c1-23-9-11-24(12-10-23)13-15-14-25(19-4-2-3-18(21)20(15)19)28(26,27)17-7-5-16(22)6-8-17/h2-8,14H,9-13H2,1H3.
What are the key properties of 4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 466.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 10004719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).