2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid

C24H20FN7O5 — CID 507882

IUPAC2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C24H20FN7O5/c25-17-7-6-15(22-27-29-32(28-22)13-18(33)34)20-19(17)16(12-26-20)21(35)24(37)31-10-8-30(9-11-31)23(36)14-4-2-1-3-5-14/h1-7,12,26H,8-11,13H2,(H,33,34)
InChIKeyPSGSGVCMVYDZGI-UHFFFAOYSA-N
MW505.47 g/mol
LogP1.21
Rot. Bonds6

About 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid

2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid (PubChem CID 507882) has the molecular formula C24H20FN7O5 and a molecular weight of 505.47 g/mol. Its IUPAC name is 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid
PubChem CID507882
Molecular FormulaC24H20FN7O5
Molecular Weight505.47 g/mol
Exact Mass505.15
IUPAC Name2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C24H20FN7O5/c25-17-7-6-15(22-27-29-32(28-22)13-18(33)34)20-19(17)16(12-26-20)21(35)24(37)31-10-8-30(9-11-31)23(36)14-4-2-1-3-5-14/h1-7,12,26H,8-11,13H2,(H,33,34)
InChIKeyPSGSGVCMVYDZGI-UHFFFAOYSA-N
XLogP1.21
TPSA154.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid (CID 507882) is 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid?
The InChIKey is PSGSGVCMVYDZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O5/c25-17-7-6-15(22-27-29-32(28-22)13-18(33)34)20-19(17)16(12-26-20)21(35)24(37)31-10-8-30(9-11-31)23(36)14-4-2-1-3-5-14/h1-7,12,26H,8-11,13H2,(H,33,34).
What are the key properties of 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid?
2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid has a molecular weight of 505.47 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 507882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).