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

C29H24FN7O3 — CID 507838

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nnn(Cc4ccccc4)n3)ccc(F)c12
InChIInChI=1S/C29H24FN7O3/c30-23-12-11-21(27-32-34-37(33-27)18-19-7-3-1-4-8-19)25-24(23)22(17-31-25)26(38)29(40)36-15-13-35(14-16-36)28(39)20-9-5-2-6-10-20/h1-12,17,31H,13-16,18H2
InChIKeyKXDFOURNYOMEHD-UHFFFAOYSA-N
MW537.56 g/mol
LogP3.18
Rot. Bonds6

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

1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507838) has the molecular formula C29H24FN7O3 and a molecular weight of 537.56 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507838
Molecular FormulaC29H24FN7O3
Molecular Weight537.56 g/mol
Exact Mass537.19
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nnn(Cc4ccccc4)n3)ccc(F)c12
InChIInChI=1S/C29H24FN7O3/c30-23-12-11-21(27-32-34-37(33-27)18-19-7-3-1-4-8-19)25-24(23)22(17-31-25)26(38)29(40)36-15-13-35(14-16-36)28(39)20-9-5-2-6-10-20/h1-12,17,31H,13-16,18H2
InChIKeyKXDFOURNYOMEHD-UHFFFAOYSA-N
XLogP3.18
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione (CID 507838) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nnn(Cc4ccccc4)n3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is KXDFOURNYOMEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O3/c30-23-12-11-21(27-32-34-37(33-27)18-19-7-3-1-4-8-19)25-24(23)22(17-31-25)26(38)29(40)36-15-13-35(14-16-36)28(39)20-9-5-2-6-10-20/h1-12,17,31H,13-16,18H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 537.56 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-benzyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).