5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione

C21H18BrN3O5S — CID 175455247

IUPAC5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)/C=C/c4cccc(Br)c4)CC3)cc2C1=O
InChIInChI=1S/C21H18BrN3O5S/c22-15-3-1-2-14(12-15)4-7-19(26)24-8-10-25(11-9-24)31(29,30)16-5-6-18-17(13-16)20(27)21(28)23-18/h1-7,12-13H,8-11H2,(H,23,27,28)/b7-4+
InChIKeyDKVJWRGRPCCCPZ-QPJJXVBHSA-N
MW504.36 g/mol
LogP2.13
Rot. Bonds4

About 5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione

5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione (PubChem CID 175455247) has the molecular formula C21H18BrN3O5S and a molecular weight of 504.36 g/mol. Its IUPAC name is 5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
PubChem CID175455247
Molecular FormulaC21H18BrN3O5S
Molecular Weight504.36 g/mol
Exact Mass503.02
IUPAC Name5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)/C=C/c4cccc(Br)c4)CC3)cc2C1=O
InChIInChI=1S/C21H18BrN3O5S/c22-15-3-1-2-14(12-15)4-7-19(26)24-8-10-25(11-9-24)31(29,30)16-5-6-18-17(13-16)20(27)21(28)23-18/h1-7,12-13H,8-11H2,(H,23,27,28)/b7-4+
InChIKeyDKVJWRGRPCCCPZ-QPJJXVBHSA-N
XLogP2.13
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione with MolForge

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Related Compounds

(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 6215578
5-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455542
molecular hydrogen;5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione
CID 156842363
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 26867573
(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
5-piperazin-1-ylsulfonyl-1H-indole-2,3-dione;2,2,2-trifluoroacetic acid
CID 175455244
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
CID 72696376

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The IUPAC name of 5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione (CID 175455247) is 5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The canonical SMILES for 5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione is O=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)/C=C/c4cccc(Br)c4)CC3)cc2C1=O.
What is the InChIKey of 5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The InChIKey is DKVJWRGRPCCCPZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H18BrN3O5S/c22-15-3-1-2-14(12-15)4-7-19(26)24-8-10-25(11-9-24)31(29,30)16-5-6-18-17(13-16)20(27)21(28)23-18/h1-7,12-13H,8-11H2,(H,23,27,28)/b7-4+.
What are the key properties of 5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione has a molecular weight of 504.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione is sourced from PubChem (CID 175455247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).