4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide

C16H12FN3O3S — CID 58636621

IUPAC4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide
SMILESCC(=O)C(=O)c1c[nH]c2c(C(=O)Nc3nc(C)cs3)ccc(F)c12
InChIInChI=1S/C16H12FN3O3S/c1-7-6-24-16(19-7)20-15(23)9-3-4-11(17)12-10(5-18-13(9)12)14(22)8(2)21/h3-6,18H,1-2H3,(H,19,20,23)
InChIKeyIAGMBOFIXNLQAR-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.10
Rot. Bonds4

About 4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide

4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide (PubChem CID 58636621) has the molecular formula C16H12FN3O3S and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide
PubChem CID58636621
Molecular FormulaC16H12FN3O3S
Molecular Weight345.36 g/mol
Exact Mass345.06
IUPAC Name4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide
SMILESCC(=O)C(=O)c1c[nH]c2c(C(=O)Nc3nc(C)cs3)ccc(F)c12
InChIInChI=1S/C16H12FN3O3S/c1-7-6-24-16(19-7)20-15(23)9-3-4-11(17)12-10(5-18-13(9)12)14(22)8(2)21/h3-6,18H,1-2H3,(H,19,20,23)
InChIKeyIAGMBOFIXNLQAR-UHFFFAOYSA-N
XLogP3.10
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide?
The IUPAC name of 4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide (CID 58636621) is 4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide.
What is the SMILES notation for 4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide?
The canonical SMILES for 4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide is CC(=O)C(=O)c1c[nH]c2c(C(=O)Nc3nc(C)cs3)ccc(F)c12.
What is the InChIKey of 4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide?
The InChIKey is IAGMBOFIXNLQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3S/c1-7-6-24-16(19-7)20-15(23)9-3-4-11(17)12-10(5-18-13(9)12)14(22)8(2)21/h3-6,18H,1-2H3,(H,19,20,23).
What are the key properties of 4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide?
4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-3-(2-oxopropanoyl)-1H-indole-7-carboxamide is sourced from PubChem (CID 58636621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).