5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione

C20H20BrN3O5S — CID 175455268

IUPAC5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCN(CCOc4ccc(Br)cc4)CC3)cc2C1=O
InChIInChI=1S/C20H20BrN3O5S/c21-14-1-3-15(4-2-14)29-12-11-23-7-9-24(10-8-23)30(27,28)16-5-6-18-17(13-16)19(25)20(26)22-18/h1-6,13H,7-12H2,(H,22,25,26)
InChIKeyBIZDHPVMQYDXKK-UHFFFAOYSA-N
MW494.37 g/mol
LogP1.97
Rot. Bonds6

About 5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione

5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione (PubChem CID 175455268) has the molecular formula C20H20BrN3O5S and a molecular weight of 494.37 g/mol. Its IUPAC name is 5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
PubChem CID175455268
Molecular FormulaC20H20BrN3O5S
Molecular Weight494.37 g/mol
Exact Mass493.03
IUPAC Name5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCN(CCOc4ccc(Br)cc4)CC3)cc2C1=O
InChIInChI=1S/C20H20BrN3O5S/c21-14-1-3-15(4-2-14)29-12-11-23-7-9-24(10-8-23)30(27,28)16-5-6-18-17(13-16)19(25)20(26)22-18/h1-6,13H,7-12H2,(H,22,25,26)
InChIKeyBIZDHPVMQYDXKK-UHFFFAOYSA-N
XLogP1.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455262
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 110409854
molecular hydrogen;5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione
CID 156842363
7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927771
1-(3,4-difluorophenyl)sulfonyl-4-[3-(4-fluorophenoxy)propyl]piperazine
CID 27634956
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842
5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455247
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperazine
CID 60644690
1-[2-(4-methylphenoxy)ethyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 110638181
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 18672067

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The IUPAC name of 5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione (CID 175455268) is 5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The canonical SMILES for 5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione is O=C1Nc2ccc(S(=O)(=O)N3CCN(CCOc4ccc(Br)cc4)CC3)cc2C1=O.
What is the InChIKey of 5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The InChIKey is BIZDHPVMQYDXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O5S/c21-14-1-3-15(4-2-14)29-12-11-23-7-9-24(10-8-23)30(27,28)16-5-6-18-17(13-16)19(25)20(26)22-18/h1-6,13H,7-12H2,(H,22,25,26).
What are the key properties of 5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione has a molecular weight of 494.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione is sourced from PubChem (CID 175455268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).