1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione

C22H18FN7O3 — CID 507871

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nn[nH]n3)ccc(F)c12
InChIInChI=1S/C22H18FN7O3/c23-16-7-6-14(20-25-27-28-26-20)18-17(16)15(12-24-18)19(31)22(33)30-10-8-29(9-11-30)21(32)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2,(H,25,26,27,28)
InChIKeyOCZHCKMBUCJQDE-UHFFFAOYSA-N
MW447.43 g/mol
LogP1.65
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507871) has the molecular formula C22H18FN7O3 and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507871
Molecular FormulaC22H18FN7O3
Molecular Weight447.43 g/mol
Exact Mass447.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nn[nH]n3)ccc(F)c12
InChIInChI=1S/C22H18FN7O3/c23-16-7-6-14(20-25-27-28-26-20)18-17(16)15(12-24-18)19(31)22(33)30-10-8-29(9-11-30)21(32)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2,(H,25,26,27,28)
InChIKeyOCZHCKMBUCJQDE-UHFFFAOYSA-N
XLogP1.65
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 51.65
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 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 507871) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nn[nH]n3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is OCZHCKMBUCJQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O3/c23-16-7-6-14(20-25-27-28-26-20)18-17(16)15(12-24-18)19(31)22(33)30-10-8-29(9-11-30)21(32)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2,(H,25,26,27,28).
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 447.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).