[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate

C28H28FN7O5 — CID 59069101

IUPAC[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C28H28FN7O5/c1-28(2,3)27(40)41-16-36-32-24(31-33-36)18-9-10-20(29)21-19(15-30-22(18)21)23(37)26(39)35-13-11-34(12-14-35)25(38)17-7-5-4-6-8-17/h4-10,15,30H,11-14,16H2,1-3H3
InChIKeyYVNSIGQCAFOGRM-UHFFFAOYSA-N
MW561.57 g/mol
LogP2.67
Rot. Bonds6

About [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate

[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59069101) has the molecular formula C28H28FN7O5 and a molecular weight of 561.57 g/mol. Its IUPAC name is [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID59069101
Molecular FormulaC28H28FN7O5
Molecular Weight561.57 g/mol
Exact Mass561.21
IUPAC Name[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C28H28FN7O5/c1-28(2,3)27(40)41-16-36-32-24(31-33-36)18-9-10-20(29)21-19(15-30-22(18)21)23(37)26(39)35-13-11-34(12-14-35)25(38)17-7-5-4-6-8-17/h4-10,15,30H,11-14,16H2,1-3H3
InChIKeyYVNSIGQCAFOGRM-UHFFFAOYSA-N
XLogP2.67
TPSA143.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate (CID 59069101) is [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YVNSIGQCAFOGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O5/c1-28(2,3)27(40)41-16-36-32-24(31-33-36)18-9-10-20(29)21-19(15-30-22(18)21)23(37)26(39)35-13-11-34(12-14-35)25(38)17-7-5-4-6-8-17/h4-10,15,30H,11-14,16H2,1-3H3.
What are the key properties of [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 561.57 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59069101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).