2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H15N3O3S — CID 86784879

IUPAC2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)NC(=O)c2ccc3[nH]ccc3c2)sc1C(=O)O
InChIInChI=1S/C16H15N3O3S/c1-8-13(16(21)22)23-15(19-8)9(2)18-14(20)11-3-4-12-10(7-11)5-6-17-12/h3-7,9,17H,1-2H3,(H,18,20)(H,21,22)
InChIKeyXJASUPGFXVMZLR-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.12
Rot. Bonds4

About 2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 86784879) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID86784879
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)NC(=O)c2ccc3[nH]ccc3c2)sc1C(=O)O
InChIInChI=1S/C16H15N3O3S/c1-8-13(16(21)22)23-15(19-8)9(2)18-14(20)11-3-4-12-10(7-11)5-6-17-12/h3-7,9,17H,1-2H3,(H,18,20)(H,21,22)
InChIKeyXJASUPGFXVMZLR-UHFFFAOYSA-N
XLogP3.12
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 86784879) is 2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C(C)NC(=O)c2ccc3[nH]ccc3c2)sc1C(=O)O.
What is the InChIKey of 2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XJASUPGFXVMZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-8-13(16(21)22)23-15(19-8)9(2)18-14(20)11-3-4-12-10(7-11)5-6-17-12/h3-7,9,17H,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 86784879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).