methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate

C26H23FN6O5 — CID 508002

IUPACmethyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1cnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C26H23FN6O5/c1-38-20(34)14-33-15-29-24(30-33)17-7-8-19(27)21-18(13-28-22(17)21)23(35)26(37)32-11-9-31(10-12-32)25(36)16-5-3-2-4-6-16/h2-8,13,15,28H,9-12,14H2,1H3
InChIKeyXGFVYYFSMNDWJK-UHFFFAOYSA-N
MW518.51 g/mol
LogP1.91
Rot. Bonds6

About methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate

methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate (PubChem CID 508002) has the molecular formula C26H23FN6O5 and a molecular weight of 518.51 g/mol. Its IUPAC name is methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate
PubChem CID508002
Molecular FormulaC26H23FN6O5
Molecular Weight518.51 g/mol
Exact Mass518.17
IUPAC Namemethyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1cnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C26H23FN6O5/c1-38-20(34)14-33-15-29-24(30-33)17-7-8-19(27)21-18(13-28-22(17)21)23(35)26(37)32-11-9-31(10-12-32)25(36)16-5-3-2-4-6-16/h2-8,13,15,28H,9-12,14H2,1H3
InChIKeyXGFVYYFSMNDWJK-UHFFFAOYSA-N
XLogP1.91
TPSA130.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate (CID 508002) is methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate is COC(=O)Cn1cnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate?
The InChIKey is XGFVYYFSMNDWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O5/c1-38-20(34)14-33-15-29-24(30-33)17-7-8-19(27)21-18(13-28-22(17)21)23(35)26(37)32-11-9-31(10-12-32)25(36)16-5-3-2-4-6-16/h2-8,13,15,28H,9-12,14H2,1H3.
What are the key properties of methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate?
methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate has a molecular weight of 518.51 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 508002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).