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

C27H23FN4O5 — CID 507850

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-1H-indole-7-carboxamide
SMILESO=C(NCc1ccco1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H23FN4O5/c28-21-9-8-19(25(34)30-15-18-7-4-14-37-18)23-22(21)20(16-29-23)24(33)27(36)32-12-10-31(11-13-32)26(35)17-5-2-1-3-6-17/h1-9,14,16,29H,10-13,15H2,(H,30,34)
InChIKeySJYYWOHFYBEUAZ-UHFFFAOYSA-N
MW502.50 g/mol
LogP3.00
Rot. Bonds6

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-1H-indole-7-carboxamide (PubChem CID 507850) has the molecular formula C27H23FN4O5 and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-1H-indole-7-carboxamide
PubChem CID507850
Molecular FormulaC27H23FN4O5
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-1H-indole-7-carboxamide
SMILESO=C(NCc1ccco1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H23FN4O5/c28-21-9-8-19(25(34)30-15-18-7-4-14-37-18)23-22(21)20(16-29-23)24(33)27(36)32-12-10-31(11-13-32)26(35)17-5-2-1-3-6-17/h1-9,14,16,29H,10-13,15H2,(H,30,34)
InChIKeySJYYWOHFYBEUAZ-UHFFFAOYSA-N
XLogP3.00
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.00
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-(furan-2-ylmethyl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-1H-indole-7-carboxamide (CID 507850) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-1H-indole-7-carboxamide is O=C(NCc1ccco1)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-(furan-2-ylmethyl)-1H-indole-7-carboxamide?
The InChIKey is SJYYWOHFYBEUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O5/c28-21-9-8-19(25(34)30-15-18-7-4-14-37-18)23-22(21)20(16-29-23)24(33)27(36)32-12-10-31(11-13-32)26(35)17-5-2-1-3-6-17/h1-9,14,16,29H,10-13,15H2,(H,30,34).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-1H-indole-7-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 3.00, 6 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-(furan-2-ylmethyl)-1H-indole-7-carboxamide is sourced from PubChem (CID 507850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).