methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate

C25H24N2O3 — CID 71580822

IUPACmethyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3ccccc32)cc1
InChIInChI=1S/C25H24N2O3/c1-30-25(29)19-8-6-17(7-9-19)15-27-16-20(21-4-2-3-5-22(21)27)14-23-24(28)18-10-12-26(23)13-11-18/h2-9,14,16,18H,10-13,15H2,1H3/b23-14-
InChIKeyWNJPLNAHJONQOU-UCQKPKSFSA-N
MW400.48 g/mol
LogP4.11
Rot. Bonds4

About methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate

methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate (PubChem CID 71580822) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate
PubChem CID71580822
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Namemethyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3ccccc32)cc1
InChIInChI=1S/C25H24N2O3/c1-30-25(29)19-8-6-17(7-9-19)15-27-16-20(21-4-2-3-5-22(21)27)14-23-24(28)18-10-12-26(23)13-11-18/h2-9,14,16,18H,10-13,15H2,1H3/b23-14-
InChIKeyWNJPLNAHJONQOU-UCQKPKSFSA-N
XLogP4.11
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate (CID 71580822) is methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate?
The InChIKey is WNJPLNAHJONQOU-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-30-25(29)19-8-6-17(7-9-19)15-27-16-20(21-4-2-3-5-22(21)27)14-23-24(28)18-10-12-26(23)13-11-18/h2-9,14,16,18H,10-13,15H2,1H3/b23-14-.
What are the key properties of methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate?
methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate has a molecular weight of 400.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(Z)-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 71580822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).