2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate

C25H25FN2O4 — CID 21030094

IUPAC2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate
SMILESO=C(CC1O/C(=C2\C(=O)Nc3cc(F)ccc32)c2ccccc21)OCCN1CCCCC1
InChIInChI=1S/C25H25FN2O4/c26-16-8-9-19-20(14-16)27-25(30)23(19)24-18-7-3-2-6-17(18)21(32-24)15-22(29)31-13-12-28-10-4-1-5-11-28/h2-3,6-9,14,21H,1,4-5,10-13,15H2,(H,27,30)/b24-23-
InChIKeyMQIJDAJIUWCYAG-VHXPQNKSSA-N
MW436.48 g/mol
LogP4.14
Rot. Bonds5

About 2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate

2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate (PubChem CID 21030094) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate
PubChem CID21030094
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate
SMILESO=C(CC1O/C(=C2\C(=O)Nc3cc(F)ccc32)c2ccccc21)OCCN1CCCCC1
InChIInChI=1S/C25H25FN2O4/c26-16-8-9-19-20(14-16)27-25(30)23(19)24-18-7-3-2-6-17(18)21(32-24)15-22(29)31-13-12-28-10-4-1-5-11-28/h2-3,6-9,14,21H,1,4-5,10-13,15H2,(H,27,30)/b24-23-
InChIKeyMQIJDAJIUWCYAG-VHXPQNKSSA-N
XLogP4.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate?
The IUPAC name of 2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate (CID 21030094) is 2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate.
What is the SMILES notation for 2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate?
The canonical SMILES for 2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate is O=C(CC1O/C(=C2\C(=O)Nc3cc(F)ccc32)c2ccccc21)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate?
The InChIKey is MQIJDAJIUWCYAG-VHXPQNKSSA-N. The full InChI is InChI=1S/C25H25FN2O4/c26-16-8-9-19-20(14-16)27-25(30)23(19)24-18-7-3-2-6-17(18)21(32-24)15-22(29)31-13-12-28-10-4-1-5-11-28/h2-3,6-9,14,21H,1,4-5,10-13,15H2,(H,27,30)/b24-23-.
What are the key properties of 2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate?
2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate has a molecular weight of 436.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 2-[(3Z)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 21030094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).