2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C19H19N3O4S — CID 46896706

IUPAC2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCOCCn1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21
InChIInChI=1S/C19H19N3O4S/c1-12-17(19(23)24)27-18(21-12)13-3-4-16-15(9-13)14(10-20)11-22(16)5-6-26-8-7-25-2/h3-4,9,11H,5-8H2,1-2H3,(H,23,24)
InChIKeyOLCVVYVKLHVGCC-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.31
Rot. Bonds8

About 2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46896706) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46896706
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCOCCn1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21
InChIInChI=1S/C19H19N3O4S/c1-12-17(19(23)24)27-18(21-12)13-3-4-16-15(9-13)14(10-20)11-22(16)5-6-26-8-7-25-2/h3-4,9,11H,5-8H2,1-2H3,(H,23,24)
InChIKeyOLCVVYVKLHVGCC-UHFFFAOYSA-N
XLogP3.31
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46896706) is 2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is COCCOCCn1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21.
What is the InChIKey of 2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is OLCVVYVKLHVGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-12-17(19(23)24)27-18(21-12)13-3-4-16-15(9-13)14(10-20)11-22(16)5-6-26-8-7-25-2/h3-4,9,11H,5-8H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 385.45 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46896706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).