[1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone

C21H22BrN3O4S — CID 11397737

IUPAC[1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)n2c(C(=O)N3CCN(C)CC3)cc3ccccc32)c(Br)c1
InChIInChI=1S/C21H22BrN3O4S/c1-23-9-11-24(12-10-23)21(26)19-13-15-5-3-4-6-18(15)25(19)30(27,28)20-8-7-16(29-2)14-17(20)22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHCWSXZUXRFYUHS-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.04
Rot. Bonds4

About [1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone

[1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 11397737) has the molecular formula C21H22BrN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is [1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID11397737
Molecular FormulaC21H22BrN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.05
IUPAC Name[1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)n2c(C(=O)N3CCN(C)CC3)cc3ccccc32)c(Br)c1
InChIInChI=1S/C21H22BrN3O4S/c1-23-9-11-24(12-10-23)21(26)19-13-15-5-3-4-6-18(15)25(19)30(27,28)20-8-7-16(29-2)14-17(20)22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHCWSXZUXRFYUHS-UHFFFAOYSA-N
XLogP3.04
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 11397737) is [1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(S(=O)(=O)n2c(C(=O)N3CCN(C)CC3)cc3ccccc32)c(Br)c1.
What is the InChIKey of [1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HCWSXZUXRFYUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4S/c1-23-9-11-24(12-10-23)21(26)19-13-15-5-3-4-6-18(15)25(19)30(27,28)20-8-7-16(29-2)14-17(20)22/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(2-bromo-4-methoxyphenyl)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 492.40 g/mol, XLogP of 3.04, 4 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)sulfonylindol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 11397737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).