6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole

C21H19ClFN3S — CID 130458249

IUPAC6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole
SMILESCCn1cc(-n2c(C)c(Sc3cc(C)cc(F)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C21H19ClFN3S/c1-4-25-12-17(11-24-25)26-14(3)21(19-6-5-15(22)9-20(19)26)27-18-8-13(2)7-16(23)10-18/h5-12H,4H2,1-3H3
InChIKeyKPZHXFAYLFSKEU-UHFFFAOYSA-N
MW399.92 g/mol
LogP6.41
Rot. Bonds4

About 6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole

6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole (PubChem CID 130458249) has the molecular formula C21H19ClFN3S and a molecular weight of 399.92 g/mol. Its IUPAC name is 6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole.

Molecular Properties

Compound Name6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole
PubChem CID130458249
Molecular FormulaC21H19ClFN3S
Molecular Weight399.92 g/mol
Exact Mass399.10
IUPAC Name6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole
SMILESCCn1cc(-n2c(C)c(Sc3cc(C)cc(F)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C21H19ClFN3S/c1-4-25-12-17(11-24-25)26-14(3)21(19-6-5-15(22)9-20(19)26)27-18-8-13(2)7-16(23)10-18/h5-12H,4H2,1-3H3
InChIKeyKPZHXFAYLFSKEU-UHFFFAOYSA-N
XLogP6.41
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole?
The IUPAC name of 6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole (CID 130458249) is 6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole.
What is the SMILES notation for 6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole?
The canonical SMILES for 6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole is CCn1cc(-n2c(C)c(Sc3cc(C)cc(F)c3)c3ccc(Cl)cc32)cn1.
What is the InChIKey of 6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole?
The InChIKey is KPZHXFAYLFSKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3S/c1-4-25-12-17(11-24-25)26-14(3)21(19-6-5-15(22)9-20(19)26)27-18-8-13(2)7-16(23)10-18/h5-12H,4H2,1-3H3.
What are the key properties of 6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole?
6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole has a molecular weight of 399.92 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole is sourced from PubChem (CID 130458249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).