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

C28H23FN4O6S — CID 507844

IUPACN-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C28H23FN4O6S/c29-22-12-11-20(26(35)31-40(38,39)19-9-5-2-6-10-19)24-23(22)21(17-30-24)25(34)28(37)33-15-13-32(14-16-33)27(36)18-7-3-1-4-8-18/h1-12,17,30H,13-16H2,(H,31,35)
InChIKeyVPKCXWASZODJMF-UHFFFAOYSA-N
MW562.58 g/mol
LogP2.59
Rot. Bonds6

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

N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide (PubChem CID 507844) has the molecular formula C28H23FN4O6S and a molecular weight of 562.58 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
PubChem CID507844
Molecular FormulaC28H23FN4O6S
Molecular Weight562.58 g/mol
Exact Mass562.13
IUPAC NameN-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C28H23FN4O6S/c29-22-12-11-20(26(35)31-40(38,39)19-9-5-2-6-10-19)24-23(22)21(17-30-24)25(34)28(37)33-15-13-32(14-16-33)27(36)18-7-3-1-4-8-18/h1-12,17,30H,13-16H2,(H,31,35)
InChIKeyVPKCXWASZODJMF-UHFFFAOYSA-N
XLogP2.59
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 52.59
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 N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide (CID 507844) is N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide is O=C(NS(=O)(=O)c1ccccc1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The InChIKey is VPKCXWASZODJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O6S/c29-22-12-11-20(26(35)31-40(38,39)19-9-5-2-6-10-19)24-23(22)21(17-30-24)25(34)28(37)33-15-13-32(14-16-33)27(36)18-7-3-1-4-8-18/h1-12,17,30H,13-16H2,(H,31,35).
What are the key properties of N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide has a molecular weight of 562.58 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide is sourced from PubChem (CID 507844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).