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

C24H22FN7O3 — CID 507837

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
SMILESCCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C24H22FN7O3/c1-2-32-28-22(27-29-32)16-8-9-18(25)19-17(14-26-20(16)19)21(33)24(35)31-12-10-30(11-13-31)23(34)15-6-4-3-5-7-15/h3-9,14,26H,2,10-13H2,1H3
InChIKeyGRQPGPACHBHQRI-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.15
Rot. Bonds5

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

1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507837) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507837
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
SMILESCCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C24H22FN7O3/c1-2-32-28-22(27-29-32)16-8-9-18(25)19-17(14-26-20(16)19)21(33)24(35)31-12-10-30(11-13-31)23(34)15-6-4-3-5-7-15/h3-9,14,26H,2,10-13H2,1H3
InChIKeyGRQPGPACHBHQRI-UHFFFAOYSA-N
XLogP2.15
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.15
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-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione (CID 507837) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyltetrazol-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-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione is CCn1nnc(-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-[7-(2-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is GRQPGPACHBHQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-2-32-28-22(27-29-32)16-8-9-18(25)19-17(14-26-20(16)19)21(33)24(35)31-12-10-30(11-13-31)23(34)15-6-4-3-5-7-15/h3-9,14,26H,2,10-13H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 475.48 g/mol, XLogP of 2.15, 5 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-ethyltetrazol-5-yl)-4-fluoro-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).