[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C36H36N2O4 — CID 98409156

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCOc1ccc(/C=C2\C[C@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C36H36N2O4/c1-36(2,3)26-20-25(19-23-13-15-27(41-4)16-14-23)34-29(21-26)33(28-10-6-7-11-30(28)37-34)35(40)42-22-32(39)38-18-17-24-9-5-8-12-31(24)38/h5-16,19,26H,17-18,20-22H2,1-4H3/b25-19+/t26-/m0/s1
InChIKeyLYVIIYYZAOICPW-HZBNVGEHSA-N
MW560.69 g/mol
LogP7.14
Rot. Bonds5

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98409156) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID98409156
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCOc1ccc(/C=C2\C[C@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C36H36N2O4/c1-36(2,3)26-20-25(19-23-13-15-27(41-4)16-14-23)34-29(21-26)33(28-10-6-7-11-30(28)37-34)35(40)42-22-32(39)38-18-17-24-9-5-8-12-31(24)38/h5-16,19,26H,17-18,20-22H2,1-4H3/b25-19+/t26-/m0/s1
InChIKeyLYVIIYYZAOICPW-HZBNVGEHSA-N
XLogP7.14
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

cyanomethyl 2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5040439
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6522843
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 4298531
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4652895
2-tert-butyl-4-[(4-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3434221
[2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6038975
(2R,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 92968853
[2-(4-tert-butylanilino)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408584
(2-methoxy-2-oxoethyl) (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16568709
phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3929787
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3298184
(2-anilino-2-oxoethyl) (2S,4Z)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408550

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 98409156) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is COc1ccc(/C=C2\C[C@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)OCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is LYVIIYYZAOICPW-HZBNVGEHSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-36(2,3)26-20-25(19-23-13-15-27(41-4)16-14-23)34-29(21-26)33(28-10-6-7-11-30(28)37-34)35(40)42-22-32(39)38-18-17-24-9-5-8-12-31(24)38/h5-16,19,26H,17-18,20-22H2,1-4H3/b25-19+/t26-/m0/s1.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98409156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).