3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide

C21H20FN5O4S — CID 58636618

IUPAC3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide
SMILESCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(C(=O)Nc4nc(C)cs4)ccc(F)c23)CC1
InChIInChI=1S/C21H20FN5O4S/c1-11-10-32-21(24-11)25-19(30)13-3-4-15(22)16-14(9-23-17(13)16)18(29)20(31)27-7-5-26(6-8-27)12(2)28/h3-4,9-10,23H,5-8H2,1-2H3,(H,24,25,30)
InChIKeyDVMQVGZSSOMFJM-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.20
Rot. Bonds4

About 3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide

3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide (PubChem CID 58636618) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide
PubChem CID58636618
Molecular FormulaC21H20FN5O4S
Molecular Weight457.49 g/mol
Exact Mass457.12
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide
SMILESCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(C(=O)Nc4nc(C)cs4)ccc(F)c23)CC1
InChIInChI=1S/C21H20FN5O4S/c1-11-10-32-21(24-11)25-19(30)13-3-4-15(22)16-14(9-23-17(13)16)18(29)20(31)27-7-5-26(6-8-27)12(2)28/h3-4,9-10,23H,5-8H2,1-2H3,(H,24,25,30)
InChIKeyDVMQVGZSSOMFJM-UHFFFAOYSA-N
XLogP2.20
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide (CID 58636618) is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide is CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(C(=O)Nc4nc(C)cs4)ccc(F)c23)CC1.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
The InChIKey is DVMQVGZSSOMFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4S/c1-11-10-32-21(24-11)25-19(30)13-3-4-15(22)16-14(9-23-17(13)16)18(29)20(31)27-7-5-26(6-8-27)12(2)28/h3-4,9-10,23H,5-8H2,1-2H3,(H,24,25,30).
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 58636618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).