[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate

C22H22N2O5 — CID 4653174

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O5/c1-14-9-10-15(11-19(14)24(27)28)21(26)29-13-16(25)12-20-22(2,3)17-7-5-6-8-18(17)23(20)4/h5-12H,13H2,1-4H3
InChIKeyCPZPVFLFDNEXOI-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.94
Rot. Bonds5

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate (PubChem CID 4653174) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
PubChem CID4653174
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O5/c1-14-9-10-15(11-19(14)24(27)28)21(26)29-13-16(25)12-20-22(2,3)17-7-5-6-8-18(17)23(20)4/h5-12H,13H2,1-4H3
InChIKeyCPZPVFLFDNEXOI-UHFFFAOYSA-N
XLogP3.94
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3395390
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3-nitrobenzoate
CID 3900692
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 4002528
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[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-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984636
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 3626655
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 25041319
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate
CID 2437996
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2413419

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate (CID 4653174) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate?
The InChIKey is CPZPVFLFDNEXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14-9-10-15(11-19(14)24(27)28)21(26)29-13-16(25)12-20-22(2,3)17-7-5-6-8-18(17)23(20)4/h5-12H,13H2,1-4H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate has a molecular weight of 394.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 4653174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).