5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole

C23H28BrN3O2S — CID 23652861

IUPAC5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCCN1CCN(c2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccc(Br)cc23)CC1
InChIInChI=1S/C23H28BrN3O2S/c1-4-25-11-13-26(14-12-25)23-16-27(22-10-7-19(24)15-21(22)23)30(28,29)20-8-5-18(6-9-20)17(2)3/h5-10,15-17H,4,11-14H2,1-3H3
InChIKeySMQSRSQWGRDTCH-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.91
Rot. Bonds5

About 5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole

5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole (PubChem CID 23652861) has the molecular formula C23H28BrN3O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is 5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
PubChem CID23652861
Molecular FormulaC23H28BrN3O2S
Molecular Weight490.47 g/mol
Exact Mass489.11
IUPAC Name5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCCN1CCN(c2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccc(Br)cc23)CC1
InChIInChI=1S/C23H28BrN3O2S/c1-4-25-11-13-26(14-12-25)23-16-27(22-10-7-19(24)15-21(22)23)30(28,29)20-8-5-18(6-9-20)17(2)3/h5-10,15-17H,4,11-14H2,1-3H3
InChIKeySMQSRSQWGRDTCH-UHFFFAOYSA-N
XLogP4.91
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 ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The IUPAC name of 5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole (CID 23652861) is 5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole.
What is the SMILES notation for 5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The canonical SMILES for 5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole is CCN1CCN(c2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccc(Br)cc23)CC1.
What is the InChIKey of 5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The InChIKey is SMQSRSQWGRDTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2S/c1-4-25-11-13-26(14-12-25)23-16-27(22-10-7-19(24)15-21(22)23)30(28,29)20-8-5-18(6-9-20)17(2)3/h5-10,15-17H,4,11-14H2,1-3H3.
What are the key properties of 5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole has a molecular weight of 490.47 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-ethylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole is sourced from PubChem (CID 23652861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).