4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

C24H28N2O7 — CID 74686162

IUPAC4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C24H28N2O7/c1-5-31-22(28)19-14(3)25-15(4)20(23(29)32-6-2)21(19)24(30)33-13-18(27)26-12-11-16-9-7-8-10-17(16)26/h7-10,19,21H,5-6,11-13H2,1-4H3
InChIKeyJASALOSCNYTWES-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.23
Rot. Bonds7

About 4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 74686162) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID74686162
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C24H28N2O7/c1-5-31-22(28)19-14(3)25-15(4)20(23(29)32-6-2)21(19)24(30)33-13-18(27)26-12-11-16-9-7-8-10-17(16)26/h7-10,19,21H,5-6,11-13H2,1-4H3
InChIKeyJASALOSCNYTWES-UHFFFAOYSA-N
XLogP2.23
TPSA111.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate with MolForge

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3517094
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801126
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate
CID 8518410
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489293
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507117
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2416320
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4551433
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734786
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736542
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 50986049
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2467912

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (CID 74686162) is 4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc21.
What is the InChIKey of 4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is JASALOSCNYTWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-5-31-22(28)19-14(3)25-15(4)20(23(29)32-6-2)21(19)24(30)33-13-18(27)26-12-11-16-9-7-8-10-17(16)26/h7-10,19,21H,5-6,11-13H2,1-4H3.
What are the key properties of 4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 456.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 74686162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).