ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate

C22H26N2O3 — CID 162425709

IUPACethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccccc1C)C(=O)C(=CN(C)C)CC2
InChIInChI=1S/C22H26N2O3/c1-5-27-22(26)19-12-16-10-11-18(13-23(3)4)21(25)20(16)24(19)14-17-9-7-6-8-15(17)2/h6-9,12-13H,5,10-11,14H2,1-4H3
InChIKeyRKPSLCHOBYBULA-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.60
Rot. Bonds5

About ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate

ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate (PubChem CID 162425709) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate
PubChem CID162425709
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Nameethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccccc1C)C(=O)C(=CN(C)C)CC2
InChIInChI=1S/C22H26N2O3/c1-5-27-22(26)19-12-16-10-11-18(13-23(3)4)21(25)20(16)24(19)14-17-9-7-6-8-15(17)2/h6-9,12-13H,5,10-11,14H2,1-4H3
InChIKeyRKPSLCHOBYBULA-UHFFFAOYSA-N
XLogP3.60
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
CID 122705203
propan-2-yl 6-(dimethylaminomethylidene)-1-[(4-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate
CID 162425693
ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
CID 145189628
1-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-7-oxo-4,5-dihydroindole-2-carboxylic acid
CID 172850721
ethyl 1-[(2,4-dimethylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylate
CID 162425697
ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate
CID 171855014
ethyl 1-benzyl-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
CID 162425649
ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate
CID 122705237
ethyl 1-[(2,4-dimethylphenyl)methyl]-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;ethyl 1-[(4-methylphenyl)methyl]-7-(4-methylphenyl)sulfonyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;methyl 1-[(2-methylphenyl)methyl]-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;propan-2-yl 1-[(4-methylphenyl)methyl]-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;tris(sulfur dioxide)
CID 163451088
ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
CID 162425656
ethyl 1-ethyl-4-oxoquinoline-2-carboxylate
CID 13223148
1-ethyl-3-[(2-methylphenyl)methyl]imidazolidine-2,4,5-trione
CID 7824110

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate?
The IUPAC name of ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate (CID 162425709) is ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate is CCOC(=O)c1cc2c(n1Cc1ccccc1C)C(=O)C(=CN(C)C)CC2.
What is the InChIKey of ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate?
The InChIKey is RKPSLCHOBYBULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-5-27-22(26)19-12-16-10-11-18(13-23(3)4)21(25)20(16)24(19)14-17-9-7-6-8-15(17)2/h6-9,12-13H,5,10-11,14H2,1-4H3.
What are the key properties of ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate?
ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate is sourced from PubChem (CID 162425709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).