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

C22H26BrN3O2S — CID 53325160

IUPAC5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H26BrN3O2S/c1-16(2)17-4-7-19(8-5-17)29(27,28)26-15-22(25-12-10-24(3)11-13-25)20-14-18(23)6-9-21(20)26/h4-9,14-16H,10-13H2,1-3H3
InChIKeyGTYCKXAYIWTTCB-UHFFFAOYSA-N
MW476.44 g/mol
LogP4.52
Rot. Bonds4

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

5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole (PubChem CID 53325160) has the molecular formula C22H26BrN3O2S and a molecular weight of 476.44 g/mol. Its IUPAC name is 5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
PubChem CID53325160
Molecular FormulaC22H26BrN3O2S
Molecular Weight476.44 g/mol
Exact Mass475.09
IUPAC Name5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H26BrN3O2S/c1-16(2)17-4-7-19(8-5-17)29(27,28)26-15-22(25-12-10-24(3)11-13-25)20-14-18(23)6-9-21(20)26/h4-9,14-16H,10-13H2,1-3H3
InChIKeyGTYCKXAYIWTTCB-UHFFFAOYSA-N
XLogP4.52
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.52
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-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The IUPAC name of 5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole (CID 53325160) is 5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole.
What is the SMILES notation for 5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The canonical SMILES for 5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole is CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
The InChIKey is GTYCKXAYIWTTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2S/c1-16(2)17-4-7-19(8-5-17)29(27,28)26-15-22(25-12-10-24(3)11-13-25)20-14-18(23)6-9-21(20)26/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of 5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole?
5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole has a molecular weight of 476.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole is sourced from PubChem (CID 53325160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).