methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate

C20H19F2N3O3 — CID 67225439

IUPACmethyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCNCC2)cc1Oc1cc2cc[nH]c2c(F)c1F
InChIInChI=1S/C20H19F2N3O3/c1-27-20(26)14-3-2-13(25-8-6-23-7-9-25)11-15(14)28-16-10-12-4-5-24-19(12)18(22)17(16)21/h2-5,10-11,23-24H,6-9H2,1H3
InChIKeyXLNLMGFSPMLTDT-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.43
Rot. Bonds4

About methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate

methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate (PubChem CID 67225439) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate
PubChem CID67225439
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Namemethyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCNCC2)cc1Oc1cc2cc[nH]c2c(F)c1F
InChIInChI=1S/C20H19F2N3O3/c1-27-20(26)14-3-2-13(25-8-6-23-7-9-25)11-15(14)28-16-10-12-4-5-24-19(12)18(22)17(16)21/h2-5,10-11,23-24H,6-9H2,1H3
InChIKeyXLNLMGFSPMLTDT-UHFFFAOYSA-N
XLogP3.43
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate?
The IUPAC name of methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate (CID 67225439) is methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate.
What is the SMILES notation for methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate?
The canonical SMILES for methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate is COC(=O)c1ccc(N2CCNCC2)cc1Oc1cc2cc[nH]c2c(F)c1F.
What is the InChIKey of methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate?
The InChIKey is XLNLMGFSPMLTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-27-20(26)14-3-2-13(25-8-6-23-7-9-25)11-15(14)28-16-10-12-4-5-24-19(12)18(22)17(16)21/h2-5,10-11,23-24H,6-9H2,1H3.
What are the key properties of methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate?
methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate has a molecular weight of 387.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate is sourced from PubChem (CID 67225439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).