[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate

C24H27NO6 — CID 2437996

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1OC
InChIInChI=1S/C24H27NO6/c1-24(2)17-9-7-8-10-18(17)25(3)22(24)11-15(26)14-31-23(27)16-12-20(29-5)21(30-6)13-19(16)28-4/h7-13H,14H2,1-6H3/b22-11-
InChIKeyWUIOZKUNOYQJET-JJFYIABZSA-N
MW425.48 g/mol
LogP3.75
Rot. Bonds7

About [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate (PubChem CID 2437996) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate
PubChem CID2437996
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1OC
InChIInChI=1S/C24H27NO6/c1-24(2)17-9-7-8-10-18(17)25(3)22(24)11-15(26)14-31-23(27)16-12-20(29-5)21(30-6)13-19(16)28-4/h7-13H,14H2,1-6H3/b22-11-
InChIKeyWUIOZKUNOYQJET-JJFYIABZSA-N
XLogP3.75
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3-nitrobenzoate
CID 3900692
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 18285591
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate
CID 2091913
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indole-3-carboxylate
CID 7492880
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 3628832
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 3977563

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate (CID 2437996) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1OC.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate?
The InChIKey is WUIOZKUNOYQJET-JJFYIABZSA-N. The full InChI is InChI=1S/C24H27NO6/c1-24(2)17-9-7-8-10-18(17)25(3)22(24)11-15(26)14-31-23(27)16-12-20(29-5)21(30-6)13-19(16)28-4/h7-13H,14H2,1-6H3/b22-11-.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate has a molecular weight of 425.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2437996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).