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

C21H14ClFN2O4 — CID 2459496

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H14ClFN2O4/c1-11-18(20(25-29-11)19-14(22)6-4-7-15(19)23)21(27)28-10-17(26)13-9-24-16-8-3-2-5-12(13)16/h2-9,24H,10H2,1H3
InChIKeyGQHXJUAIOJEYRL-UHFFFAOYSA-N
MW412.80 g/mol
LogP4.96
Rot. Bonds5

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

[2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2459496) has the molecular formula C21H14ClFN2O4 and a molecular weight of 412.80 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2459496
Molecular FormulaC21H14ClFN2O4
Molecular Weight412.80 g/mol
Exact Mass412.06
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H14ClFN2O4/c1-11-18(20(25-29-11)19-14(22)6-4-7-15(19)23)21(27)28-10-17(26)13-9-24-16-8-3-2-5-12(13)16/h2-9,24H,10H2,1H3
InChIKeyGQHXJUAIOJEYRL-UHFFFAOYSA-N
XLogP4.96
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2459496) is [2-(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-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is GQHXJUAIOJEYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O4/c1-11-18(20(25-29-11)19-14(22)6-4-7-15(19)23)21(27)28-10-17(26)13-9-24-16-8-3-2-5-12(13)16/h2-9,24H,10H2,1H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 412.80 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2459496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).