[(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C21H23NO4 — CID 17285625

IUPAC[(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESC/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)cc1)C2
InChIInChI=1S/C21H23NO4/c1-4-5-10-26-21(24)20-13(2)19-17(22-20)11-15(12-18(19)23)14-6-8-16(25-3)9-7-14/h4-9,15,22H,10-12H2,1-3H3/b5-4+
InChIKeyQAXKYKKKURXCFI-SNAWJCMRSA-N
MW353.42 g/mol
LogP3.98
Rot. Bonds5

About [(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

[(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 17285625) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID17285625
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESC/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)cc1)C2
InChIInChI=1S/C21H23NO4/c1-4-5-10-26-21(24)20-13(2)19-17(22-20)11-15(12-18(19)23)14-6-8-16(25-3)9-7-14/h4-9,15,22H,10-12H2,1-3H3/b5-4+
InChIKeyQAXKYKKKURXCFI-SNAWJCMRSA-N
XLogP3.98
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate with MolForge

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Related Compounds

butyl 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380018
[(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 7248691
(4-methoxyphenyl)methyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774616
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866785
methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 3241795
2-methoxyethyl 6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15992348
methyl (6R)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 713643
benzyl (6R)-6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645017
methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866812
2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285537
benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645015
2-phenoxyethyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123447

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of [(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 17285625) is [(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is C/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)cc1)C2.
What is the InChIKey of [(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is QAXKYKKKURXCFI-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-5-10-26-21(24)20-13(2)19-17(22-20)11-15(12-18(19)23)14-6-8-16(25-3)9-7-14/h4-9,15,22H,10-12H2,1-3H3/b5-4+.
What are the key properties of [(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
[(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 17285625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).