[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C22H16ClFN2O4 — CID 2443440

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIInChI=1S/C22H16ClFN2O4/c1-11-18(13-6-3-4-9-16(13)25-11)17(27)10-29-22(28)19-12(2)30-26-21(19)20-14(23)7-5-8-15(20)24/h3-9,25H,10H2,1-2H3
InChIKeyUPPFGGUTIJEBEW-UHFFFAOYSA-N
MW426.83 g/mol
LogP5.27
Rot. Bonds5

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2443440) has the molecular formula C22H16ClFN2O4 and a molecular weight of 426.83 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2443440
Molecular FormulaC22H16ClFN2O4
Molecular Weight426.83 g/mol
Exact Mass426.08
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIInChI=1S/C22H16ClFN2O4/c1-11-18(13-6-3-4-9-16(13)25-11)17(27)10-29-22(28)19-12(2)30-26-21(19)20-14(23)7-5-8-15(20)24/h3-9,25H,10H2,1-2H3
InChIKeyUPPFGGUTIJEBEW-UHFFFAOYSA-N
XLogP5.27
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.83
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2443440) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2c(F)cccc2Cl)noc1C.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is UPPFGGUTIJEBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4/c1-11-18(13-6-3-4-9-16(13)25-11)17(27)10-29-22(28)19-12(2)30-26-21(19)20-14(23)7-5-8-15(20)24/h3-9,25H,10H2,1-2H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 426.83 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2443440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).