2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate

C61H67N3O10 — CID 159969252

IUPAC2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2ccc(C)cc2C)Cc2ccccc2C1.Cc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c(C)c1.Cc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C21H23NO3.C19H19NO3.C12H15NO2.C9H10O2/c1-4-25-20(24)21(12-16-7-5-6-8-17(16)13-21)22-19(23)18-10-9-14(2)11-15(18)3;1-12-7-8-16(13(2)9-12)17(21)20-19(18(22)23)10-14-5-3-4-6-15(14)11-19;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;1-6-3-4-8(9(10)11)7(2)5-6/h5-11H,4,12-13H2,1-3H3,(H,22,23);3-9H,10-11H2,1-2H3,(H,20,21)(H,22,23);3-6H,2,7-8,13H2,1H3;3-5H,1-2H3,(H,10,11)
InChIKeyOEIFWCCMPZIBSL-UHFFFAOYSA-N
MW1002.22 g/mol
LogP8.84
Rot. Bonds10

About 2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate

2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 159969252) has the molecular formula C61H67N3O10 and a molecular weight of 1002.22 g/mol. Its IUPAC name is 2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Name2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
PubChem CID159969252
Molecular FormulaC61H67N3O10
Molecular Weight1002.22 g/mol
Exact Mass1001.48
IUPAC Name2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2ccc(C)cc2C)Cc2ccccc2C1.Cc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c(C)c1.Cc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C21H23NO3.C19H19NO3.C12H15NO2.C9H10O2/c1-4-25-20(24)21(12-16-7-5-6-8-17(16)13-21)22-19(23)18-10-9-14(2)11-15(18)3;1-12-7-8-16(13(2)9-12)17(21)20-19(18(22)23)10-14-5-3-4-6-15(14)11-19;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;1-6-3-4-8(9(10)11)7(2)5-6/h5-11H,4,12-13H2,1-3H3,(H,22,23);3-9H,10-11H2,1-2H3,(H,20,21)(H,22,23);3-6H,2,7-8,13H2,1H3;3-5H,1-2H3,(H,10,11)
InChIKeyOEIFWCCMPZIBSL-UHFFFAOYSA-N
XLogP8.84
TPSA211.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.22
LogP ≤ 58.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(difluoromethoxy)-2-methylbenzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 59314384
5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
CID 160759482
ethyl 2-[(5-chloro-2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
CID 59314167
2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-[[5-chloro-2-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]-1,3-dihydroindene-2-carboxylate
CID 159882468
ethyl 2-[[2-(2-cyclopropylethenyl)-3-methylbenzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 68590661
ethyl 2-(2,3-dihydro-1-benzothiophene-5-carbonylamino)-1,3-dihydroindene-2-carboxylate
CID 71044071
ethyl 2-[[2-methyl-3-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 59314267
ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
CID 59314116
1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341465
ethyl 2-[(1-cyclobutyloxy-4-fluoronaphthalene-2-carbonyl)amino]-1,3-dihydroindene-2-carboxylate
CID 59314411
2-[[6-acetamido-3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;6-amino-2-bromo-3-methylbenzoic acid;2-[[6-amino-3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;carbanide;ethanol;ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[6-amino-3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;methane;2-methylprop-1-enylboronic acid;palladium
CID 160879075
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of 2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate (CID 159969252) is 2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for 2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for 2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2ccc(C)cc2C)Cc2ccccc2C1.Cc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c(C)c1.Cc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is OEIFWCCMPZIBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3.C19H19NO3.C12H15NO2.C9H10O2/c1-4-25-20(24)21(12-16-7-5-6-8-17(16)13-21)22-19(23)18-10-9-14(2)11-15(18)3;1-12-7-8-16(13(2)9-12)17(21)20-19(18(22)23)10-14-5-3-4-6-15(14)11-19;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;1-6-3-4-8(9(10)11)7(2)5-6/h5-11H,4,12-13H2,1-3H3,(H,22,23);3-9H,10-11H2,1-2H3,(H,20,21)(H,22,23);3-6H,2,7-8,13H2,1H3;3-5H,1-2H3,(H,10,11).
What are the key properties of 2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 1002.22 g/mol, XLogP of 8.84, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylbenzoic acid;2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(2,4-dimethylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 159969252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).