1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione

C21H12FNO5S — CID 11338805

IUPAC1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione
SMILESO=C1C=CC(=O)c2c1cc(C(=O)c1cccc(F)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H12FNO5S/c22-14-6-4-5-13(11-14)21(26)17-12-16-18(24)9-10-19(25)20(16)23(17)29(27,28)15-7-2-1-3-8-15/h1-12H
InChIKeyZVBWXERYMILLPI-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.03
Rot. Bonds4

About 1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione

1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione (PubChem CID 11338805) has the molecular formula C21H12FNO5S and a molecular weight of 409.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione
PubChem CID11338805
Molecular FormulaC21H12FNO5S
Molecular Weight409.39 g/mol
Exact Mass409.04
IUPAC Name1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione
SMILESO=C1C=CC(=O)c2c1cc(C(=O)c1cccc(F)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H12FNO5S/c22-14-6-4-5-13(11-14)21(26)17-12-16-18(24)9-10-19(25)20(16)23(17)29(27,28)15-7-2-1-3-8-15/h1-12H
InChIKeyZVBWXERYMILLPI-UHFFFAOYSA-N
XLogP3.03
TPSA90.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[3-(benzenesulfonyl)-2-phenylimidazol-4-yl]-(3-fluorophenyl)methanone
CID 52946748
(3-fluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone
CID 112694154
[1-(benzenesulfonyl)indol-2-yl]-naphthalen-2-ylmethanone
CID 56955530
[1-(benzenesulfonyl)-5-fluoro-3-trimethylsilylindol-2-yl]-(3-chlorophenyl)methanone
CID 102530355
2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid
CID 53212675
N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide
CID 174893416
(4-fluoro-2,6-dimethylphenyl)-(3-fluorophenyl)methanone
CID 106877008
(2-ethyl-5-methylpyrazol-3-yl)-(3-fluorophenyl)methanone
CID 105079847
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 4820420
bismuth tris(3-fluorobenzoate)
CID 132504465
3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide
CID 158142299
1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
CID 142912337

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione?
The IUPAC name of 1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione (CID 11338805) is 1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione?
The canonical SMILES for 1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione is O=C1C=CC(=O)c2c1cc(C(=O)c1cccc(F)c1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione?
The InChIKey is ZVBWXERYMILLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FNO5S/c22-14-6-4-5-13(11-14)21(26)17-12-16-18(24)9-10-19(25)20(16)23(17)29(27,28)15-7-2-1-3-8-15/h1-12H.
What are the key properties of 1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione?
1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione has a molecular weight of 409.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(3-fluorobenzoyl)indole-4,7-dione is sourced from PubChem (CID 11338805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).