1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one

C22H20FNO4S — CID 142912337

IUPAC1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(O)C=CC(=O)C=C1.Cc1cc2cc(F)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12FNO2S.C7H8O2/c1-11-9-12-10-13(16)7-8-15(12)17(11)20(18,19)14-5-3-2-4-6-14;1-7(9)4-2-6(8)3-5-7/h2-10H,1H3;2-5,9H,1H3
InChIKeyPYVAFKGDGAXQNJ-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.76
Rot. Bonds2

About 1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one

1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 142912337) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
PubChem CID142912337
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(O)C=CC(=O)C=C1.Cc1cc2cc(F)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12FNO2S.C7H8O2/c1-11-9-12-10-13(16)7-8-15(12)17(11)20(18,19)14-5-3-2-4-6-14;1-7(9)4-2-6(8)3-5-7/h2-10H,1H3;2-5,9H,1H3
InChIKeyPYVAFKGDGAXQNJ-UHFFFAOYSA-N
XLogP3.76
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]-2-methylbutan-1-ol
CID 162435472
(Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 135144303
[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone
CID 11513080
5-fluoro-2-methylindole-1-carboxylic acid
CID 68895008
3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
CID 68677465
1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol
CID 11247697
1-(benzenesulfonyl)-2-methylindole-6-carbonitrile
CID 170985237
3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid
CID 151258479
1-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]propan-2-one
CID 123717539
4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol
CID 22504437
1-(benzenesulfonyl)-2-ethyl-5-methylsulfonylindole
CID 139760319
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one (CID 142912337) is 1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one is CC1(O)C=CC(=O)C=C1.Cc1cc2cc(F)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is PYVAFKGDGAXQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S.C7H8O2/c1-11-9-12-10-13(16)7-8-15(12)17(11)20(18,19)14-5-3-2-4-6-14;1-7(9)4-2-6(8)3-5-7/h2-10H,1H3;2-5,9H,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one?
1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 413.47 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-fluoro-2-methylindole;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142912337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).