ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate

C15H14ClFN4O3 — CID 164549116

IUPACethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc3cc(OC)c(Cl)c(F)c3n2C)n[nH]1
InChIInChI=1S/C15H14ClFN4O3/c1-4-24-15(22)14-18-13(19-20-14)8-5-7-6-9(23-3)10(16)11(17)12(7)21(8)2/h5-6H,4H2,1-3H3,(H,18,19,20)
InChIKeyDJQXKCAJTORGNJ-UHFFFAOYSA-N
MW352.75 g/mol
LogP2.94
Rot. Bonds4

About ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 164549116) has the molecular formula C15H14ClFN4O3 and a molecular weight of 352.75 g/mol. Its IUPAC name is ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID164549116
Molecular FormulaC15H14ClFN4O3
Molecular Weight352.75 g/mol
Exact Mass352.07
IUPAC Nameethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc3cc(OC)c(Cl)c(F)c3n2C)n[nH]1
InChIInChI=1S/C15H14ClFN4O3/c1-4-24-15(22)14-18-13(19-20-14)8-5-7-6-9(23-3)10(16)11(17)12(7)21(8)2/h5-6H,4H2,1-3H3,(H,18,19,20)
InChIKeyDJQXKCAJTORGNJ-UHFFFAOYSA-N
XLogP2.94
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate (CID 164549116) is ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cc3cc(OC)c(Cl)c(F)c3n2C)n[nH]1.
What is the InChIKey of ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is DJQXKCAJTORGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O3/c1-4-24-15(22)14-18-13(19-20-14)8-5-7-6-9(23-3)10(16)11(17)12(7)21(8)2/h5-6H,4H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 352.75 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-7-fluoro-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 164549116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).