1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile

C24H22F2N2O5S — CID 165067347

IUPAC1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile
SMILESCC1(CC(=O)c2cc(C#N)c3c(c2)C(C)(C)C(=O)N3c2cccc(OC(F)F)c2)CS(=O)(=O)C1
InChIInChI=1S/C24H22F2N2O5S/c1-23(2)18-8-14(19(29)10-24(3)12-34(31,32)13-24)7-15(11-27)20(18)28(21(23)30)16-5-4-6-17(9-16)33-22(25)26/h4-9,22H,10,12-13H2,1-3H3
InChIKeySELQEFBSVJSAJV-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.12
Rot. Bonds6

About 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile

1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile (PubChem CID 165067347) has the molecular formula C24H22F2N2O5S and a molecular weight of 488.51 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile
PubChem CID165067347
Molecular FormulaC24H22F2N2O5S
Molecular Weight488.51 g/mol
Exact Mass488.12
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile
SMILESCC1(CC(=O)c2cc(C#N)c3c(c2)C(C)(C)C(=O)N3c2cccc(OC(F)F)c2)CS(=O)(=O)C1
InChIInChI=1S/C24H22F2N2O5S/c1-23(2)18-8-14(19(29)10-24(3)12-34(31,32)13-24)7-15(11-27)20(18)28(21(23)30)16-5-4-6-17(9-16)33-22(25)26/h4-9,22H,10,12-13H2,1-3H3
InChIKeySELQEFBSVJSAJV-UHFFFAOYSA-N
XLogP4.12
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
CID 164950655
1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 165067846
1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide
CID 163200781
3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one
CID 165045753
1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide
CID 163200744
1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
CID 164949672
1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 165090539
carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane
CID 164970285
1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
CID 165028839
1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163644919
1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
CID 164964087
1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163577776

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile (CID 165067347) is 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile is CC1(CC(=O)c2cc(C#N)c3c(c2)C(C)(C)C(=O)N3c2cccc(OC(F)F)c2)CS(=O)(=O)C1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile?
The InChIKey is SELQEFBSVJSAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O5S/c1-23(2)18-8-14(19(29)10-24(3)12-34(31,32)13-24)7-15(11-27)20(18)28(21(23)30)16-5-4-6-17(9-16)33-22(25)26/h4-9,22H,10,12-13H2,1-3H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile?
1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile has a molecular weight of 488.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile is sourced from PubChem (CID 165067347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).