ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate

C28H28ClF2N3O3S — CID 118104186

IUPACethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(Sc2c(C3CC3)n(-c3cnn(CC(C)(C)CO)c3)c3c(F)c(Cl)ccc23)c1F
InChIInChI=1S/C28H28ClF2N3O3S/c1-4-37-27(36)18-6-5-7-21(22(18)30)38-26-19-10-11-20(29)23(31)25(19)34(24(26)16-8-9-16)17-12-32-33(13-17)14-28(2,3)15-35/h5-7,10-13,16,35H,4,8-9,14-15H2,1-3H3
InChIKeyPKWJKCBLBVCCOM-UHFFFAOYSA-N
MW560.07 g/mol
LogP6.98
Rot. Bonds9

About ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate

ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate (PubChem CID 118104186) has the molecular formula C28H28ClF2N3O3S and a molecular weight of 560.07 g/mol. Its IUPAC name is ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate
PubChem CID118104186
Molecular FormulaC28H28ClF2N3O3S
Molecular Weight560.07 g/mol
Exact Mass559.15
IUPAC Nameethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(Sc2c(C3CC3)n(-c3cnn(CC(C)(C)CO)c3)c3c(F)c(Cl)ccc23)c1F
InChIInChI=1S/C28H28ClF2N3O3S/c1-4-37-27(36)18-6-5-7-21(22(18)30)38-26-19-10-11-20(29)23(31)25(19)34(24(26)16-8-9-16)17-12-32-33(13-17)14-28(2,3)15-35/h5-7,10-13,16,35H,4,8-9,14-15H2,1-3H3
InChIKeyPKWJKCBLBVCCOM-UHFFFAOYSA-N
XLogP6.98
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.07
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 118094247
1-[3-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanone;1-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanone;1-[3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorophenyl]ethanone
CID 159074638
sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate
CID 118094272
3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid;ethane
CID 170568344
3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 166729772
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide
CID 130458276
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol
CID 145194431
6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 71078418
ethyl 5-cyclopropyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 63234939
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate
CID 170994647
3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874673

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate?
The IUPAC name of ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate (CID 118104186) is ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate.
What is the SMILES notation for ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate?
The canonical SMILES for ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate is CCOC(=O)c1cccc(Sc2c(C3CC3)n(-c3cnn(CC(C)(C)CO)c3)c3c(F)c(Cl)ccc23)c1F.
What is the InChIKey of ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate?
The InChIKey is PKWJKCBLBVCCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N3O3S/c1-4-37-27(36)18-6-5-7-21(22(18)30)38-26-19-10-11-20(29)23(31)25(19)34(24(26)16-8-9-16)17-12-32-33(13-17)14-28(2,3)15-35/h5-7,10-13,16,35H,4,8-9,14-15H2,1-3H3.
What are the key properties of ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate?
ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate has a molecular weight of 560.07 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate is sourced from PubChem (CID 118104186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).