ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate

C23H21N3O5S — CID 58200499

IUPACethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate
SMILESCCOC(=O)Oc1cc2cc(-c3nc(-c4ccccn4)sc3C)ccc2n1C(=O)OCC
InChIInChI=1S/C23H21N3O5S/c1-4-29-22(27)26-18-10-9-15(12-16(18)13-19(26)31-23(28)30-5-2)20-14(3)32-21(25-20)17-8-6-7-11-24-17/h6-13H,4-5H2,1-3H3
InChIKeyLAZOXZKLHZGGLQ-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.68
Rot. Bonds5

About ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate

ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate (PubChem CID 58200499) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate
PubChem CID58200499
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Nameethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate
SMILESCCOC(=O)Oc1cc2cc(-c3nc(-c4ccccn4)sc3C)ccc2n1C(=O)OCC
InChIInChI=1S/C23H21N3O5S/c1-4-29-22(27)26-18-10-9-15(12-16(18)13-19(26)31-23(28)30-5-2)20-14(3)32-21(25-20)17-8-6-7-11-24-17/h6-13H,4-5H2,1-3H3
InChIKeyLAZOXZKLHZGGLQ-UHFFFAOYSA-N
XLogP5.68
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate?
The IUPAC name of ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate (CID 58200499) is ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate.
What is the SMILES notation for ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate?
The canonical SMILES for ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate is CCOC(=O)Oc1cc2cc(-c3nc(-c4ccccn4)sc3C)ccc2n1C(=O)OCC.
What is the InChIKey of ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate?
The InChIKey is LAZOXZKLHZGGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-4-29-22(27)26-18-10-9-15(12-16(18)13-19(26)31-23(28)30-5-2)20-14(3)32-21(25-20)17-8-6-7-11-24-17/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate?
ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylate is sourced from PubChem (CID 58200499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).