1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide

C21H21BrN4O5S — CID 20944508

IUPAC1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide
SMILESCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cc4c(cc3C)n(C)c(=O)c(=O)n4C)c21
InChIInChI=1S/C21H21BrN4O5S/c1-11-7-16-17(25(4)21(29)20(28)24(16)3)10-15(11)23-32(30,31)18-9-14(22)8-13-5-6-26(12(2)27)19(13)18/h7-10,23H,5-6H2,1-4H3
InChIKeyAAGIPVKLPQREJT-UHFFFAOYSA-N
MW521.39 g/mol
LogP2.02
Rot. Bonds3

About 1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide

1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide (PubChem CID 20944508) has the molecular formula C21H21BrN4O5S and a molecular weight of 521.39 g/mol. Its IUPAC name is 1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide.

Molecular Properties

Compound Name1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide
PubChem CID20944508
Molecular FormulaC21H21BrN4O5S
Molecular Weight521.39 g/mol
Exact Mass520.04
IUPAC Name1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide
SMILESCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cc4c(cc3C)n(C)c(=O)c(=O)n4C)c21
InChIInChI=1S/C21H21BrN4O5S/c1-11-7-16-17(25(4)21(29)20(28)24(16)3)10-15(11)23-32(30,31)18-9-14(22)8-13-5-6-26(12(2)27)19(13)18/h7-10,23H,5-6H2,1-4H3
InChIKeyAAGIPVKLPQREJT-UHFFFAOYSA-N
XLogP2.02
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-5-bromo-N-(5-chloro-2-methylphenyl)-2,3-dihydroindole-7-sulfonamide
CID 15992883
1-acetyl-5-bromo-N-(2-bromo-4-methylphenyl)-2,3-dihydroindole-7-sulfonamide
CID 22421372
1-acetyl-5-bromo-2,3-dihydroindole-7-sulfonyl chloride
CID 45156700
1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide
CID 3419542
5-bromo-N-(3,4-dimethylphenyl)-1-propanoyl-2,3-dihydroindole-7-sulfonamide
CID 4290748
1-acetyl-5-bromo-N-(3-ethoxypropyl)-2,3-dihydroindole-7-sulfonamide
CID 126478790
1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide
CID 3625503
1-acetyl-5-bromo-N,N-dibutyl-2,3-dihydroindole-7-sulfonamide
CID 3267786
1-(5-bromo-7-methoxy-2,3-dihydroindol-1-yl)ethanone
CID 82379295
1-[5-bromo-7-(2-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 126478749
5-bromo-1-(cyclopropanecarbonyl)-N-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-sulfonamide
CID 15987799
3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N,N-diethylpropanamide
CID 4247906

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide?
The IUPAC name of 1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide (CID 20944508) is 1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide.
What is the SMILES notation for 1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide?
The canonical SMILES for 1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide is CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cc4c(cc3C)n(C)c(=O)c(=O)n4C)c21.
What is the InChIKey of 1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide?
The InChIKey is AAGIPVKLPQREJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O5S/c1-11-7-16-17(25(4)21(29)20(28)24(16)3)10-15(11)23-32(30,31)18-9-14(22)8-13-5-6-26(12(2)27)19(13)18/h7-10,23H,5-6H2,1-4H3.
What are the key properties of 1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide?
1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide has a molecular weight of 521.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide is sourced from PubChem (CID 20944508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).