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

C31H24FN5O4S — CID 71597713

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C31H24FN5O4S/c32-23-12-11-21(28(39)35-31-34-24(18-42-31)19-7-3-1-4-8-19)26-25(23)22(17-33-26)27(38)30(41)37-15-13-36(14-16-37)29(40)20-9-5-2-6-10-20/h1-12,17-18,33H,13-16H2,(H,34,35,39)
InChIKeyRYOICSSQAZPOEL-UHFFFAOYSA-N
MW581.63 g/mol
LogP4.85
Rot. Bonds6

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide (PubChem CID 71597713) has the molecular formula C31H24FN5O4S and a molecular weight of 581.63 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide
PubChem CID71597713
Molecular FormulaC31H24FN5O4S
Molecular Weight581.63 g/mol
Exact Mass581.15
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C31H24FN5O4S/c32-23-12-11-21(28(39)35-31-34-24(18-42-31)19-7-3-1-4-8-19)26-25(23)22(17-33-26)27(38)30(41)37-15-13-36(14-16-37)29(40)20-9-5-2-6-10-20/h1-12,17-18,33H,13-16H2,(H,34,35,39)
InChIKeyRYOICSSQAZPOEL-UHFFFAOYSA-N
XLogP4.85
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 54.85
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-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide (CID 71597713) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide is O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
The InChIKey is RYOICSSQAZPOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O4S/c32-23-12-11-21(28(39)35-31-34-24(18-42-31)19-7-3-1-4-8-19)26-25(23)22(17-33-26)27(38)30(41)37-15-13-36(14-16-37)29(40)20-9-5-2-6-10-20/h1-12,17-18,33H,13-16H2,(H,34,35,39).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide has a molecular weight of 581.63 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 71597713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).