[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H26N2O4 — CID 2434096

IUPAC[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1C
InChIInChI=1S/C23H26N2O4/c1-13-20(15(3)26)14(2)24-21(13)22(28)29-12-16(27)11-19-23(4,5)17-9-7-8-10-18(17)25(19)6/h7-11,24H,12H2,1-6H3/b19-11+
InChIKeyZVCQXRIGACDTLS-YBFXNURJSA-N
MW394.47 g/mol
LogP3.87
Rot. Bonds5

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2434096) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2434096
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1C
InChIInChI=1S/C23H26N2O4/c1-13-20(15(3)26)14(2)24-21(13)22(28)29-12-16(27)11-19-23(4,5)17-9-7-8-10-18(17)25(19)6/h7-11,24H,12H2,1-6H3/b19-11+
InChIKeyZVCQXRIGACDTLS-YBFXNURJSA-N
XLogP3.87
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[(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] 1H-indole-3-carboxylate
CID 7492880
[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-(methylsulfonylmethyl)benzoate
CID 42979673
[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
[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
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3281235
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[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 [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2434096) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1C.
What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZVCQXRIGACDTLS-YBFXNURJSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-13-20(15(3)26)14(2)24-21(13)22(28)29-12-16(27)11-19-23(4,5)17-9-7-8-10-18(17)25(19)6/h7-11,24H,12H2,1-6H3/b19-11+.
What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2434096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).