2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole

C21H16ClF4N3O — CID 58200709

IUPAC2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(-c3c(F)cc(OC)cc3Cl)cc2c1
InChIInChI=1S/C21H16ClF4N3O/c1-3-29-18(10-19(28-29)21(24,25)26)11-4-5-16-12(6-11)7-17(27-16)20-14(22)8-13(30-2)9-15(20)23/h4-10,27H,3H2,1-2H3
InChIKeyUPOHENWGTDXSHI-UHFFFAOYSA-N
MW437.82 g/mol
LogP6.54
Rot. Bonds4

About 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole

2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole (PubChem CID 58200709) has the molecular formula C21H16ClF4N3O and a molecular weight of 437.82 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole.

Molecular Properties

Compound Name2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
PubChem CID58200709
Molecular FormulaC21H16ClF4N3O
Molecular Weight437.82 g/mol
Exact Mass437.09
IUPAC Name2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(-c3c(F)cc(OC)cc3Cl)cc2c1
InChIInChI=1S/C21H16ClF4N3O/c1-3-29-18(10-19(28-29)21(24,25)26)11-4-5-16-12(6-11)7-17(27-16)20-14(22)8-13(30-2)9-15(20)23/h4-10,27H,3H2,1-2H3
InChIKeyUPOHENWGTDXSHI-UHFFFAOYSA-N
XLogP6.54
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.82
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole?
The IUPAC name of 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole (CID 58200709) is 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole.
What is the SMILES notation for 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole?
The canonical SMILES for 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole is CCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(-c3c(F)cc(OC)cc3Cl)cc2c1.
What is the InChIKey of 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole?
The InChIKey is UPOHENWGTDXSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O/c1-3-29-18(10-19(28-29)21(24,25)26)11-4-5-16-12(6-11)7-17(27-16)20-14(22)8-13(30-2)9-15(20)23/h4-10,27H,3H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole?
2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole has a molecular weight of 437.82 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole is sourced from PubChem (CID 58200709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).