1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride

C21H25BrClN3O3S — CID 66852737

IUPAC1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
SMILESCOc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)c(Br)c1.Cl
InChIInChI=1S/C21H24BrN3O3S.ClH/c1-23-9-11-24(12-10-23)14-16-15-25(20-6-4-3-5-18(16)20)29(26,27)21-8-7-17(28-2)13-19(21)22;/h3-8,13,15H,9-12,14H2,1-2H3;1H
InChIKeyONISJWQWAHRUBV-UHFFFAOYSA-N
MW514.87 g/mol
LogP3.82
Rot. Bonds5

About 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride

1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride (PubChem CID 66852737) has the molecular formula C21H25BrClN3O3S and a molecular weight of 514.87 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride.

Molecular Properties

Compound Name1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
PubChem CID66852737
Molecular FormulaC21H25BrClN3O3S
Molecular Weight514.87 g/mol
Exact Mass513.05
IUPAC Name1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
SMILESCOc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)c(Br)c1.Cl
InChIInChI=1S/C21H24BrN3O3S.ClH/c1-23-9-11-24(12-10-23)14-16-15-25(20-6-4-3-5-18(16)20)29(26,27)21-8-7-17(28-2)13-19(21)22;/h3-8,13,15H,9-12,14H2,1-2H3;1H
InChIKeyONISJWQWAHRUBV-UHFFFAOYSA-N
XLogP3.82
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.87
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride with MolForge

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Related Compounds

1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole
CID 10459958
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874
1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine
CID 159695313
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole
CID 45111160
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
CID 162059237
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-methoxyphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole
CID 66852331
1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 122607026
4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole
CID 24967099

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride?
The IUPAC name of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride (CID 66852737) is 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride.
What is the SMILES notation for 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride?
The canonical SMILES for 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride is COc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)c(Br)c1.Cl.
What is the InChIKey of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride?
The InChIKey is ONISJWQWAHRUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S.ClH/c1-23-9-11-24(12-10-23)14-16-15-25(20-6-4-3-5-18(16)20)29(26,27)21-8-7-17(28-2)13-19(21)22;/h3-8,13,15H,9-12,14H2,1-2H3;1H.
What are the key properties of 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride?
1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride has a molecular weight of 514.87 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride is sourced from PubChem (CID 66852737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).