methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate

C23H21ClFN3O2S — CID 123166444

IUPACmethyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate
SMILESCCn1cc(-n2c(C)c(CSc3ccc(F)c(C(=O)OC)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C23H21ClFN3O2S/c1-4-27-12-16(11-26-27)28-14(2)20(18-7-5-15(24)9-22(18)28)13-31-17-6-8-21(25)19(10-17)23(29)30-3/h5-12H,4,13H2,1-3H3
InChIKeyUECLYOHZKNYVKI-UHFFFAOYSA-N
MW457.96 g/mol
LogP6.03
Rot. Bonds6

About methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate

methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate (PubChem CID 123166444) has the molecular formula C23H21ClFN3O2S and a molecular weight of 457.96 g/mol. Its IUPAC name is methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate
PubChem CID123166444
Molecular FormulaC23H21ClFN3O2S
Molecular Weight457.96 g/mol
Exact Mass457.10
IUPAC Namemethyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate
SMILESCCn1cc(-n2c(C)c(CSc3ccc(F)c(C(=O)OC)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C23H21ClFN3O2S/c1-4-27-12-16(11-26-27)28-14(2)20(18-7-5-15(24)9-22(18)28)13-31-17-6-8-21(25)19(10-17)23(29)30-3/h5-12H,4,13H2,1-3H3
InChIKeyUECLYOHZKNYVKI-UHFFFAOYSA-N
XLogP6.03
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate (CID 123166444) is methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate is CCn1cc(-n2c(C)c(CSc3ccc(F)c(C(=O)OC)c3)c3ccc(Cl)cc32)cn1.
What is the InChIKey of methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate?
The InChIKey is UECLYOHZKNYVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2S/c1-4-27-12-16(11-26-27)28-14(2)20(18-7-5-15(24)9-22(18)28)13-31-17-6-8-21(25)19(10-17)23(29)30-3/h5-12H,4,13H2,1-3H3.
What are the key properties of methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate?
methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate has a molecular weight of 457.96 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate is sourced from PubChem (CID 123166444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).