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

C25H25FN4O5 — CID 507936

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide
SMILESCOCCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H25FN4O5/c1-35-14-9-27-23(32)17-7-8-19(26)20-18(15-28-21(17)20)22(31)25(34)30-12-10-29(11-13-30)24(33)16-5-3-2-4-6-16/h2-8,15,28H,9-14H2,1H3,(H,27,32)
InChIKeyVQOFGNDNCUQAEQ-UHFFFAOYSA-N
MW480.50 g/mol
LogP1.85
Rot. Bonds7

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide (PubChem CID 507936) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide
PubChem CID507936
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide
SMILESCOCCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H25FN4O5/c1-35-14-9-27-23(32)17-7-8-19(26)20-18(15-28-21(17)20)22(31)25(34)30-12-10-29(11-13-30)24(33)16-5-3-2-4-6-16/h2-8,15,28H,9-14H2,1H3,(H,27,32)
InChIKeyVQOFGNDNCUQAEQ-UHFFFAOYSA-N
XLogP1.85
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide (CID 507936) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide is COCCNC(=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]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide?
The InChIKey is VQOFGNDNCUQAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-35-14-9-27-23(32)17-7-8-19(26)20-18(15-28-21(17)20)22(31)25(34)30-12-10-29(11-13-30)24(33)16-5-3-2-4-6-16/h2-8,15,28H,9-14H2,1H3,(H,27,32).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-1H-indole-7-carboxamide has a molecular weight of 480.50 g/mol, XLogP of 1.85, 7 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-(2-methoxyethyl)-1H-indole-7-carboxamide is sourced from PubChem (CID 507936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).