3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole

C23H28BrN3O2S — CID 24968180

IUPAC3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(Br)c3c(CN4CCN(C)CC4)cccc32)cc1
InChIInChI=1S/C23H28BrN3O2S/c1-17(2)18-7-9-20(10-8-18)30(28,29)27-16-21(24)23-19(5-4-6-22(23)27)15-26-13-11-25(3)12-14-26/h4-10,16-17H,11-15H2,1-3H3
InChIKeyNAXTYHKSXQALMV-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.51
Rot. Bonds5

About 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole

3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole (PubChem CID 24968180) has the molecular formula C23H28BrN3O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
PubChem CID24968180
Molecular FormulaC23H28BrN3O2S
Molecular Weight490.47 g/mol
Exact Mass489.11
IUPAC Name3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(Br)c3c(CN4CCN(C)CC4)cccc32)cc1
InChIInChI=1S/C23H28BrN3O2S/c1-17(2)18-7-9-20(10-8-18)30(28,29)27-16-21(24)23-19(5-4-6-22(23)27)15-26-13-11-25(3)12-14-26/h4-10,16-17H,11-15H2,1-3H3
InChIKeyNAXTYHKSXQALMV-UHFFFAOYSA-N
XLogP4.51
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole?
The IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole (CID 24968180) is 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole.
What is the SMILES notation for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole?
The canonical SMILES for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole is CC(C)c1ccc(S(=O)(=O)n2cc(Br)c3c(CN4CCN(C)CC4)cccc32)cc1.
What is the InChIKey of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole?
The InChIKey is NAXTYHKSXQALMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2S/c1-17(2)18-7-9-20(10-8-18)30(28,29)27-16-21(24)23-19(5-4-6-22(23)27)15-26-13-11-25(3)12-14-26/h4-10,16-17H,11-15H2,1-3H3.
What are the key properties of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole?
3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole has a molecular weight of 490.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole is sourced from PubChem (CID 24968180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).