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

C27H22FN5O4 — CID 507856

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide
SMILESO=C(Nc1cccnc1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H22FN5O4/c28-21-9-8-19(25(35)31-18-7-4-10-29-15-18)23-22(21)20(16-30-23)24(34)27(37)33-13-11-32(12-14-33)26(36)17-5-2-1-3-6-17/h1-10,15-16,30H,11-14H2,(H,31,35)
InChIKeyVHVJCIVGCRITFC-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.12
Rot. Bonds5

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide (PubChem CID 507856) has the molecular formula C27H22FN5O4 and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide
PubChem CID507856
Molecular FormulaC27H22FN5O4
Molecular Weight499.50 g/mol
Exact Mass499.17
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide
SMILESO=C(Nc1cccnc1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H22FN5O4/c28-21-9-8-19(25(35)31-18-7-4-10-29-15-18)23-22(21)20(16-30-23)24(34)27(37)33-13-11-32(12-14-33)26(36)17-5-2-1-3-6-17/h1-10,15-16,30H,11-14H2,(H,31,35)
InChIKeyVHVJCIVGCRITFC-UHFFFAOYSA-N
XLogP3.12
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-pyridin-3-yl-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide (CID 507856) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide is O=C(Nc1cccnc1)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-pyridin-3-yl-1H-indole-7-carboxamide?
The InChIKey is VHVJCIVGCRITFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O4/c28-21-9-8-19(25(35)31-18-7-4-10-29-15-18)23-22(21)20(16-30-23)24(34)27(37)33-13-11-32(12-14-33)26(36)17-5-2-1-3-6-17/h1-10,15-16,30H,11-14H2,(H,31,35).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-indole-7-carboxamide is sourced from PubChem (CID 507856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).