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

C23H20FN7O3 — CID 507822

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C23H20FN7O3/c1-29-27-21(26-28-29)15-7-8-17(24)18-16(13-25-19(15)18)20(32)23(34)31-11-9-30(10-12-31)22(33)14-5-3-2-4-6-14/h2-8,13,25H,9-12H2,1H3
InChIKeyOUMRXKKBFYBYIL-UHFFFAOYSA-N
MW461.46 g/mol
LogP1.66
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507822) has the molecular formula C23H20FN7O3 and a molecular weight of 461.46 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507822
Molecular FormulaC23H20FN7O3
Molecular Weight461.46 g/mol
Exact Mass461.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C23H20FN7O3/c1-29-27-21(26-28-29)15-7-8-17(24)18-16(13-25-19(15)18)20(32)23(34)31-11-9-30(10-12-31)22(33)14-5-3-2-4-6-14/h2-8,13,25H,9-12H2,1H3
InChIKeyOUMRXKKBFYBYIL-UHFFFAOYSA-N
XLogP1.66
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 51.66
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-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 507822) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-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-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione is Cn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is OUMRXKKBFYBYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O3/c1-29-27-21(26-28-29)15-7-8-17(24)18-16(13-25-19(15)18)20(32)23(34)31-11-9-30(10-12-31)22(33)14-5-3-2-4-6-14/h2-8,13,25H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 461.46 g/mol, XLogP of 1.66, 4 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-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).