ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate

C18H19FN2O2S — CID 59153126

IUPACethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(CC(C)C)c3ccc(F)cc32)n1
InChIInChI=1S/C18H19FN2O2S/c1-4-23-17(22)15-10-24-18(20-15)21-9-12(7-11(2)3)14-6-5-13(19)8-16(14)21/h5-6,8-11H,4,7H2,1-3H3
InChIKeyNJYHELRBNFCSID-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.60
Rot. Bonds5

About ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 59153126) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID59153126
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Nameethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(CC(C)C)c3ccc(F)cc32)n1
InChIInChI=1S/C18H19FN2O2S/c1-4-23-17(22)15-10-24-18(20-15)21-9-12(7-11(2)3)14-6-5-13(19)8-16(14)21/h5-6,8-11H,4,7H2,1-3H3
InChIKeyNJYHELRBNFCSID-UHFFFAOYSA-N
XLogP4.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate (CID 59153126) is ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2cc(CC(C)C)c3ccc(F)cc32)n1.
What is the InChIKey of ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is NJYHELRBNFCSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-4-23-17(22)15-10-24-18(20-15)21-9-12(7-11(2)3)14-6-5-13(19)8-16(14)21/h5-6,8-11H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59153126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).