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

C22H17ClN2O4 — CID 2103876

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C22H17ClN2O4/c1-12-19(15-8-4-6-10-17(15)24-12)18(26)11-28-22(27)20-13(2)29-25-21(20)14-7-3-5-9-16(14)23/h3-10,24H,11H2,1-2H3
InChIKeyCKVQYAVUVXMTEV-UHFFFAOYSA-N
MW408.84 g/mol
LogP5.13
Rot. Bonds5

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

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2103876) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2103876
Molecular FormulaC22H17ClN2O4
Molecular Weight408.84 g/mol
Exact Mass408.09
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C22H17ClN2O4/c1-12-19(15-8-4-6-10-17(15)24-12)18(26)11-28-22(27)20-13(2)29-25-21(20)14-7-3-5-9-16(14)23/h3-10,24H,11H2,1-2H3
InChIKeyCKVQYAVUVXMTEV-UHFFFAOYSA-N
XLogP5.13
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.84
LogP ≤ 55.13
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-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2103876) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is CKVQYAVUVXMTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c1-12-19(15-8-4-6-10-17(15)24-12)18(26)11-28-22(27)20-13(2)29-25-21(20)14-7-3-5-9-16(14)23/h3-10,24H,11H2,1-2H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 408.84 g/mol, XLogP of 5.13, 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-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2103876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).