2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol

C21H17Cl2F2N3OS — CID 145194431

IUPAC2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol
SMILESCCn1cc(-n2c(Cl)c(Sc3cccc(CCO)c3F)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C21H17Cl2F2N3OS/c1-2-27-11-13(10-26-27)28-19-14(6-7-15(22)18(19)25)20(21(28)23)30-16-5-3-4-12(8-9-29)17(16)24/h3-7,10-11,29H,2,8-9H2,1H3
InChIKeyWSTDDZTWBNWGMX-UHFFFAOYSA-N
MW468.36 g/mol
LogP6.12
Rot. Bonds6

About 2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol

2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol (PubChem CID 145194431) has the molecular formula C21H17Cl2F2N3OS and a molecular weight of 468.36 g/mol. Its IUPAC name is 2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol.

Molecular Properties

Compound Name2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol
PubChem CID145194431
Molecular FormulaC21H17Cl2F2N3OS
Molecular Weight468.36 g/mol
Exact Mass467.04
IUPAC Name2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol
SMILESCCn1cc(-n2c(Cl)c(Sc3cccc(CCO)c3F)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C21H17Cl2F2N3OS/c1-2-27-11-13(10-26-27)28-19-14(6-7-15(22)18(19)25)20(21(28)23)30-16-5-3-4-12(8-9-29)17(16)24/h3-7,10-11,29H,2,8-9H2,1H3
InChIKeyWSTDDZTWBNWGMX-UHFFFAOYSA-N
XLogP6.12
TPSA42.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 118094288
CID 118094288
3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid;ethane
CID 170568344
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
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide
CID 130458276
sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate
CID 118094272
6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 71078418
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
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
6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole
CID 141328510
6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874679
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 2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol?
The IUPAC name of 2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol (CID 145194431) is 2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol.
What is the SMILES notation for 2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol?
The canonical SMILES for 2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol is CCn1cc(-n2c(Cl)c(Sc3cccc(CCO)c3F)c3ccc(Cl)c(F)c32)cn1.
What is the InChIKey of 2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol?
The InChIKey is WSTDDZTWBNWGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F2N3OS/c1-2-27-11-13(10-26-27)28-19-14(6-7-15(22)18(19)25)20(21(28)23)30-16-5-3-4-12(8-9-29)17(16)24/h3-7,10-11,29H,2,8-9H2,1H3.
What are the key properties of 2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol?
2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol has a molecular weight of 468.36 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol is sourced from PubChem (CID 145194431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).