2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid

C21H17N3O5S — CID 141290960

IUPAC2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid
SMILESCCOC(=O)Oc1cc2cc(-c3nc(-c4ccccn4)sc3C)ccc2n1C(=O)O
InChIInChI=1S/C21H17N3O5S/c1-3-28-21(27)29-17-11-14-10-13(7-8-16(14)24(17)20(25)26)18-12(2)30-19(23-18)15-6-4-5-9-22-15/h4-11H,3H2,1-2H3,(H,25,26)
InChIKeyBAAUJKLVGSCPQM-UHFFFAOYSA-N
MW423.45 g/mol
LogP5.20
Rot. Bonds4

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

2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid (PubChem CID 141290960) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid
PubChem CID141290960
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid
SMILESCCOC(=O)Oc1cc2cc(-c3nc(-c4ccccn4)sc3C)ccc2n1C(=O)O
InChIInChI=1S/C21H17N3O5S/c1-3-28-21(27)29-17-11-14-10-13(7-8-16(14)24(17)20(25)26)18-12(2)30-19(23-18)15-6-4-5-9-22-15/h4-11H,3H2,1-2H3,(H,25,26)
InChIKeyBAAUJKLVGSCPQM-UHFFFAOYSA-N
XLogP5.20
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid (CID 141290960) is 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid is CCOC(=O)Oc1cc2cc(-c3nc(-c4ccccn4)sc3C)ccc2n1C(=O)O.
What is the InChIKey of 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid?
The InChIKey is BAAUJKLVGSCPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-3-28-21(27)29-17-11-14-10-13(7-8-16(14)24(17)20(25)26)18-12(2)30-19(23-18)15-6-4-5-9-22-15/h4-11H,3H2,1-2H3,(H,25,26).
What are the key properties of 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid?
2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid has a molecular weight of 423.45 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indole-1-carboxylic acid is sourced from PubChem (CID 141290960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).