ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate

C17H17FN2O2S — CID 15979102

IUPACethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1CCc1scnc1C
InChIInChI=1S/C17H17FN2O2S/c1-3-22-17(21)15-9-12-8-13(18)4-5-14(12)20(15)7-6-16-11(2)19-10-23-16/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyBKRSJSQBNIOPRG-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.96
Rot. Bonds5

About ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate

ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate (PubChem CID 15979102) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate
PubChem CID15979102
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Nameethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1CCc1scnc1C
InChIInChI=1S/C17H17FN2O2S/c1-3-22-17(21)15-9-12-8-13(18)4-5-14(12)20(15)7-6-16-11(2)19-10-23-16/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyBKRSJSQBNIOPRG-UHFFFAOYSA-N
XLogP3.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate (CID 15979102) is ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate is CCOC(=O)c1cc2cc(F)ccc2n1CCc1scnc1C.
What is the InChIKey of ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate?
The InChIKey is BKRSJSQBNIOPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-3-22-17(21)15-9-12-8-13(18)4-5-14(12)20(15)7-6-16-11(2)19-10-23-16/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate?
ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate is sourced from PubChem (CID 15979102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).