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

C30H24FN7O5 — CID 507970

IUPAC4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc(-c3ccc(F)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)cc1
InChIInChI=1S/C30H24FN7O5/c31-23-11-10-21(27-33-35-38(34-27)17-18-6-8-20(9-7-18)30(42)43)25-24(23)22(16-32-25)26(39)29(41)37-14-12-36(13-15-37)28(40)19-4-2-1-3-5-19/h1-11,16,32H,12-15,17H2,(H,42,43)
InChIKeyRDBNSERGGGMYMW-UHFFFAOYSA-N
MW581.56 g/mol
LogP2.87
Rot. Bonds7

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

4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 507970) has the molecular formula C30H24FN7O5 and a molecular weight of 581.56 g/mol. Its IUPAC name is 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID507970
Molecular FormulaC30H24FN7O5
Molecular Weight581.56 g/mol
Exact Mass581.18
IUPAC Name4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc(-c3ccc(F)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)cc1
InChIInChI=1S/C30H24FN7O5/c31-23-11-10-21(27-33-35-38(34-27)17-18-6-8-20(9-7-18)30(42)43)25-24(23)22(16-32-25)26(39)29(41)37-14-12-36(13-15-37)28(40)19-4-2-1-3-5-19/h1-11,16,32H,12-15,17H2,(H,42,43)
InChIKeyRDBNSERGGGMYMW-UHFFFAOYSA-N
XLogP2.87
TPSA154.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 52.87
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 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid (CID 507970) is 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2nnc(-c3ccc(F)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)cc1.
What is the InChIKey of 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is RDBNSERGGGMYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN7O5/c31-23-11-10-21(27-33-35-38(34-27)17-18-6-8-20(9-7-18)30(42)43)25-24(23)22(16-32-25)26(39)29(41)37-14-12-36(13-15-37)28(40)19-4-2-1-3-5-19/h1-11,16,32H,12-15,17H2,(H,42,43).
What are the key properties of 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid?
4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 581.56 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 507970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).