ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate

C24H20FN3O2S — CID 22978224

IUPACethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(F)c1Sc1ccc2c(/C=C/c3ccccn3)nn(C)c2c1
InChIInChI=1S/C24H20FN3O2S/c1-3-30-24(29)19-8-6-9-20(25)23(19)31-17-11-12-18-21(27-28(2)22(18)15-17)13-10-16-7-4-5-14-26-16/h4-15H,3H2,1-2H3/b13-10+
InChIKeyHTFXZDIBULUQQA-JLHYYAGUSA-N
MW433.51 g/mol
LogP5.61
Rot. Bonds6

About ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate

ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate (PubChem CID 22978224) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate
PubChem CID22978224
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Nameethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(F)c1Sc1ccc2c(/C=C/c3ccccn3)nn(C)c2c1
InChIInChI=1S/C24H20FN3O2S/c1-3-30-24(29)19-8-6-9-20(25)23(19)31-17-11-12-18-21(27-28(2)22(18)15-17)13-10-16-7-4-5-14-26-16/h4-15H,3H2,1-2H3/b13-10+
InChIKeyHTFXZDIBULUQQA-JLHYYAGUSA-N
XLogP5.61
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate?
The IUPAC name of ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate (CID 22978224) is ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate.
What is the SMILES notation for ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate?
The canonical SMILES for ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate is CCOC(=O)c1cccc(F)c1Sc1ccc2c(/C=C/c3ccccn3)nn(C)c2c1.
What is the InChIKey of ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate?
The InChIKey is HTFXZDIBULUQQA-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-3-30-24(29)19-8-6-9-20(25)23(19)31-17-11-12-18-21(27-28(2)22(18)15-17)13-10-16-7-4-5-14-26-16/h4-15H,3H2,1-2H3/b13-10+.
What are the key properties of ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate?
ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate has a molecular weight of 433.51 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoate is sourced from PubChem (CID 22978224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).