1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C25H27F2NO4S — CID 165067846

IUPAC1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESC=C1N(c2cccc(OCC(F)F)c2)c2ccc(C(=O)CC3(C)CS(=O)(=O)C3)cc2C1(C)C
InChIInChI=1S/C25H27F2NO4S/c1-16-24(2,3)20-10-17(22(29)12-25(4)14-33(30,31)15-25)8-9-21(20)28(16)18-6-5-7-19(11-18)32-13-23(26)27/h5-11,23H,1,12-15H2,2-4H3
InChIKeySGLCFQAJWXHUAR-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.28
Rot. Bonds7

About 1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 165067846) has the molecular formula C25H27F2NO4S and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
PubChem CID165067846
Molecular FormulaC25H27F2NO4S
Molecular Weight475.56 g/mol
Exact Mass475.16
IUPAC Name1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESC=C1N(c2cccc(OCC(F)F)c2)c2ccc(C(=O)CC3(C)CS(=O)(=O)C3)cc2C1(C)C
InChIInChI=1S/C25H27F2NO4S/c1-16-24(2,3)20-10-17(22(29)12-25(4)14-33(30,31)15-25)8-9-21(20)28(16)18-6-5-7-19(11-18)32-13-23(26)27/h5-11,23H,1,12-15H2,2-4H3
InChIKeySGLCFQAJWXHUAR-UHFFFAOYSA-N
XLogP5.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
CID 164971052
1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile
CID 165067347
2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone
CID 165038040
1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one
CID 164969712
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
1-[1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-3,3-dimethyl-2-methylideneindol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[4-(difluoromethoxy)-2-pyridinyl]-6-fluoro-3,3-dimethyl-2-methylideneindol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[6-fluoro-1-[4-(2-fluoro-2-methylpropoxy)-2-pyridinyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one;1-[1-[5-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone
CID 164983428
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
carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one
CID 165052573
1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide
CID 163200744
1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
CID 163200695
1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one
CID 165028398

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The IUPAC name of 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) is 1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.
What is the SMILES notation for 1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The canonical SMILES for 1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is C=C1N(c2cccc(OCC(F)F)c2)c2ccc(C(=O)CC3(C)CS(=O)(=O)C3)cc2C1(C)C.
What is the InChIKey of 1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The InChIKey is SGLCFQAJWXHUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO4S/c1-16-24(2,3)20-10-17(22(29)12-25(4)14-33(30,31)15-25)8-9-21(20)28(16)18-6-5-7-19(11-18)32-13-23(26)27/h5-11,23H,1,12-15H2,2-4H3.
What are the key properties of 1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 475.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 165067846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).