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

C18H17N3O3S — CID 68757289

IUPAC2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCC(C)n1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21
InChIInChI=1S/C18H17N3O3S/c1-10(9-24-3)21-8-13(7-19)14-6-12(4-5-15(14)21)17-20-11(2)16(25-17)18(22)23/h4-6,8,10H,9H2,1-3H3,(H,22,23)
InChIKeyXCJYKAXMEGJJHV-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.85
Rot. Bonds5

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

2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 68757289) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID68757289
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCC(C)n1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21
InChIInChI=1S/C18H17N3O3S/c1-10(9-24-3)21-8-13(7-19)14-6-12(4-5-15(14)21)17-20-11(2)16(25-17)18(22)23/h4-6,8,10H,9H2,1-3H3,(H,22,23)
InChIKeyXCJYKAXMEGJJHV-UHFFFAOYSA-N
XLogP3.85
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 68757289) is 2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is COCC(C)n1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21.
What is the InChIKey of 2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XCJYKAXMEGJJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10(9-24-3)21-8-13(7-19)14-6-12(4-5-15(14)21)17-20-11(2)16(25-17)18(22)23/h4-6,8,10H,9H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68757289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).