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

C27H25FN6O4 — CID 507917

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide
SMILESCCn1nccc1NC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H25FN6O4/c1-2-34-21(10-11-30-34)31-25(36)18-8-9-20(28)22-19(16-29-23(18)22)24(35)27(38)33-14-12-32(13-15-33)26(37)17-6-4-3-5-7-17/h3-11,16,29H,2,12-15H2,1H3,(H,31,36)
InChIKeyWUIJAGIHUPVVAP-UHFFFAOYSA-N
MW516.53 g/mol
LogP2.94
Rot. Bonds6

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide (PubChem CID 507917) has the molecular formula C27H25FN6O4 and a molecular weight of 516.53 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide
PubChem CID507917
Molecular FormulaC27H25FN6O4
Molecular Weight516.53 g/mol
Exact Mass516.19
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide
SMILESCCn1nccc1NC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H25FN6O4/c1-2-34-21(10-11-30-34)31-25(36)18-8-9-20(28)22-19(16-29-23(18)22)24(35)27(38)33-14-12-32(13-15-33)26(37)17-6-4-3-5-7-17/h3-11,16,29H,2,12-15H2,1H3,(H,31,36)
InChIKeyWUIJAGIHUPVVAP-UHFFFAOYSA-N
XLogP2.94
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 52.94
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]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide (CID 507917) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide is CCn1nccc1NC(=O)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]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide?
The InChIKey is WUIJAGIHUPVVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4/c1-2-34-21(10-11-30-34)31-25(36)18-8-9-20(28)22-19(16-29-23(18)22)24(35)27(38)33-14-12-32(13-15-33)26(37)17-6-4-3-5-7-17/h3-11,16,29H,2,12-15H2,1H3,(H,31,36).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 2.94, 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]-N-(2-ethylpyrazol-3-yl)-4-fluoro-1H-indole-7-carboxamide is sourced from PubChem (CID 507917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).