2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate

C23H21ClN2O5S — CID 68561813

IUPAC2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)OC(C)C)ccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C23H21ClN2O5S/c1-4-29-23(28)18-10-15-9-14(22(27)30-13(2)3)5-6-17(15)26(18)12-16-11-19(31-25-16)20-7-8-21(24)32-20/h5-11,13H,4,12H2,1-3H3
InChIKeyOGYYPBLWGAEIRF-UHFFFAOYSA-N
MW472.95 g/mol
LogP5.80
Rot. Bonds7

About 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate

2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate (PubChem CID 68561813) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate
PubChem CID68561813
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Name2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)OC(C)C)ccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C23H21ClN2O5S/c1-4-29-23(28)18-10-15-9-14(22(27)30-13(2)3)5-6-17(15)26(18)12-16-11-19(31-25-16)20-7-8-21(24)32-20/h5-11,13H,4,12H2,1-3H3
InChIKeyOGYYPBLWGAEIRF-UHFFFAOYSA-N
XLogP5.80
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate with MolForge

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Related Compounds

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate
CID 69112486
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[1-(2-methylpropyl)piperidin-4-yl]indole-2-carboxamide
CID 20801125
tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate
CID 69113073
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid
CID 22939850
2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid
CID 20801168
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid
CID 69112497
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid
CID 91323145
N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide
CID 142244578
ethyl 5-fluoro-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
CID 15978861
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-fluoroindole-2-carboxylic acid
CID 22394421
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate
CID 22311013
ethyl 5-fluoro-1-(2-methylpropyl)indole-2-carboxylate
CID 146348691

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate?
The IUPAC name of 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate (CID 68561813) is 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate?
The canonical SMILES for 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate is CCOC(=O)c1cc2cc(C(=O)OC(C)C)ccc2n1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate?
The InChIKey is OGYYPBLWGAEIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-4-29-23(28)18-10-15-9-14(22(27)30-13(2)3)5-6-17(15)26(18)12-16-11-19(31-25-16)20-7-8-21(24)32-20/h5-11,13H,4,12H2,1-3H3.
What are the key properties of 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate?
2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate has a molecular weight of 472.95 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate is sourced from PubChem (CID 68561813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).