[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate

C20H20N2O3 — CID 7889710

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
SMILESCN1C(=CC(=O)COC(=O)c2ccncc2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20N2O3/c1-20(2)16-6-4-5-7-17(16)22(3)18(20)12-15(23)13-25-19(24)14-8-10-21-11-9-14/h4-12H,13H2,1-3H3
InChIKeyVRSNQTMEUASCKR-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.12
Rot. Bonds4

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate (PubChem CID 7889710) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
PubChem CID7889710
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
SMILESCN1C(=CC(=O)COC(=O)c2ccncc2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20N2O3/c1-20(2)16-6-4-5-7-17(16)22(3)18(20)12-15(23)13-25-19(24)14-8-10-21-11-9-14/h4-12H,13H2,1-3H3
InChIKeyVRSNQTMEUASCKR-UHFFFAOYSA-N
XLogP3.12
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.12
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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Related Compounds

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[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] 4-(trifluoromethoxy)benzoate
CID 5007845
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 92863328
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
CID 42979673
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984636
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[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] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539611
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7259036
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate
CID 36508640

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate (CID 7889710) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate is CN1C(=CC(=O)COC(=O)c2ccncc2)C(C)(C)c2ccccc21.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate?
The InChIKey is VRSNQTMEUASCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-20(2)16-6-4-5-7-17(16)22(3)18(20)12-15(23)13-25-19(24)14-8-10-21-11-9-14/h4-12H,13H2,1-3H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate is sourced from PubChem (CID 7889710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).