1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone

C34H29F3N2O3S — CID 157130574

IUPAC1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone
SMILESCC(=O)C1CN(c2cccc(-c3c(-c4c(C)cccc4C)c4cc(F)ccc4n3S(=O)(=O)c3ccc(C(F)F)cc3)c2)C1
InChIInChI=1S/C34H29F3N2O3S/c1-20-6-4-7-21(2)31(20)32-29-17-26(35)12-15-30(29)39(43(41,42)28-13-10-23(11-14-28)34(36)37)33(32)24-8-5-9-27(16-24)38-18-25(19-38)22(3)40/h4-17,25,34H,18-19H2,1-3H3
InChIKeyPKVYXHXUXJYPBS-UHFFFAOYSA-N
MW602.68 g/mol
LogP7.93
Rot. Bonds7

About 1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone

1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone (PubChem CID 157130574) has the molecular formula C34H29F3N2O3S and a molecular weight of 602.68 g/mol. Its IUPAC name is 1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone
PubChem CID157130574
Molecular FormulaC34H29F3N2O3S
Molecular Weight602.68 g/mol
Exact Mass602.19
IUPAC Name1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone
SMILESCC(=O)C1CN(c2cccc(-c3c(-c4c(C)cccc4C)c4cc(F)ccc4n3S(=O)(=O)c3ccc(C(F)F)cc3)c2)C1
InChIInChI=1S/C34H29F3N2O3S/c1-20-6-4-7-21(2)31(20)32-29-17-26(35)12-15-30(29)39(43(41,42)28-13-10-23(11-14-28)34(36)37)33(32)24-8-5-9-27(16-24)38-18-25(19-38)22(3)40/h4-17,25,34H,18-19H2,1-3H3
InChIKeyPKVYXHXUXJYPBS-UHFFFAOYSA-N
XLogP7.93
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[5-fluoro-3-(3-isocyanothiophen-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylic acid
CID 156685669
1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-N-oxoazetidine-3-carboxamide
CID 170102764
2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile
CID 147153342
methyl 2-[[1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carbonyl]-methylamino]-2-methylpropanoate
CID 156685622
1-[3-[5-fluoro-3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-3-methylazetidine-3-carboxylic acid
CID 156685885
N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide
CID 156685936
methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate
CID 149307572
4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid
CID 156685841
methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate
CID 156685545
3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid
CID 156685671
3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid
CID 163478466
methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate
CID 156685541

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone?
The IUPAC name of 1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone (CID 157130574) is 1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone is CC(=O)C1CN(c2cccc(-c3c(-c4c(C)cccc4C)c4cc(F)ccc4n3S(=O)(=O)c3ccc(C(F)F)cc3)c2)C1.
What is the InChIKey of 1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone?
The InChIKey is PKVYXHXUXJYPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N2O3S/c1-20-6-4-7-21(2)31(20)32-29-17-26(35)12-15-30(29)39(43(41,42)28-13-10-23(11-14-28)34(36)37)33(32)24-8-5-9-27(16-24)38-18-25(19-38)22(3)40/h4-17,25,34H,18-19H2,1-3H3.
What are the key properties of 1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone?
1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone has a molecular weight of 602.68 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-3-(2,6-dimethylphenyl)-5-fluoroindol-2-yl]phenyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 157130574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).