ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate

C25H19FN4O2S — CID 67042353

IUPACethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccncc2F)[nH]c2ccc(-c3nc(-c4ccccn4)sc3C)cc12
InChIInChI=1S/C25H19FN4O2S/c1-3-32-25(31)21-17-12-15(22-14(2)33-24(30-22)20-6-4-5-10-28-20)7-8-19(17)29-23(21)16-9-11-27-13-18(16)26/h4-13,29H,3H2,1-2H3
InChIKeyDMLKPVGZRXZHDA-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.04
Rot. Bonds5

About ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate

ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate (PubChem CID 67042353) has the molecular formula C25H19FN4O2S and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate
PubChem CID67042353
Molecular FormulaC25H19FN4O2S
Molecular Weight458.52 g/mol
Exact Mass458.12
IUPAC Nameethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccncc2F)[nH]c2ccc(-c3nc(-c4ccccn4)sc3C)cc12
InChIInChI=1S/C25H19FN4O2S/c1-3-32-25(31)21-17-12-15(22-14(2)33-24(30-22)20-6-4-5-10-28-20)7-8-19(17)29-23(21)16-9-11-27-13-18(16)26/h4-13,29H,3H2,1-2H3
InChIKeyDMLKPVGZRXZHDA-UHFFFAOYSA-N
XLogP6.04
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate?
The IUPAC name of ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate (CID 67042353) is ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate is CCOC(=O)c1c(-c2ccncc2F)[nH]c2ccc(-c3nc(-c4ccccn4)sc3C)cc12.
What is the InChIKey of ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate?
The InChIKey is DMLKPVGZRXZHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2S/c1-3-32-25(31)21-17-12-15(22-14(2)33-24(30-22)20-6-4-5-10-28-20)7-8-19(17)29-23(21)16-9-11-27-13-18(16)26/h4-13,29H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate?
ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-4-pyridinyl)-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indole-3-carboxylate is sourced from PubChem (CID 67042353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).