5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole

C20H22BrN3O3S — CID 118173750

IUPAC5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Br)ccc32)cc1N1CCNCC1
InChIInChI=1S/C20H22BrN3O3S/c1-14-13-24(18-5-3-15(21)11-17(14)18)28(25,26)16-4-6-20(27-2)19(12-16)23-9-7-22-8-10-23/h3-6,11-13,22H,7-10H2,1-2H3
InChIKeyAOAOBXLWOLIEQK-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.37
Rot. Bonds4

About 5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole

5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole (PubChem CID 118173750) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is 5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole.

Molecular Properties

Compound Name5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole
PubChem CID118173750
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC Name5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Br)ccc32)cc1N1CCNCC1
InChIInChI=1S/C20H22BrN3O3S/c1-14-13-24(18-5-3-15(21)11-17(14)18)28(25,26)16-4-6-20(27-2)19(12-16)23-9-7-22-8-10-23/h3-6,11-13,22H,7-10H2,1-2H3
InChIKeyAOAOBXLWOLIEQK-UHFFFAOYSA-N
XLogP3.37
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole?
The IUPAC name of 5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole (CID 118173750) is 5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole.
What is the SMILES notation for 5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole?
The canonical SMILES for 5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole is COc1ccc(S(=O)(=O)n2cc(C)c3cc(Br)ccc32)cc1N1CCNCC1.
What is the InChIKey of 5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole?
The InChIKey is AOAOBXLWOLIEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-14-13-24(18-5-3-15(21)11-17(14)18)28(25,26)16-4-6-20(27-2)19(12-16)23-9-7-22-8-10-23/h3-6,11-13,22H,7-10H2,1-2H3.
What are the key properties of 5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole?
5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole has a molecular weight of 464.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole is sourced from PubChem (CID 118173750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).