2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C26H23BrClNO5 — CID 67076755

IUPAC2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1cc(Br)c(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(Cl)c1
InChIInChI=1S/C26H23BrClNO5/c1-33-22-13-21(27)20(12-23(22)34-10-9-16-5-4-8-19(28)11-16)24(30)29-26(25(31)32)14-17-6-2-3-7-18(17)15-26/h2-8,11-13H,9-10,14-15H2,1H3,(H,29,30)(H,31,32)
InChIKeyVDTRWZTUUQANTQ-UHFFFAOYSA-N
MW544.83 g/mol
LogP5.08
Rot. Bonds8

About 2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 67076755) has the molecular formula C26H23BrClNO5 and a molecular weight of 544.83 g/mol. Its IUPAC name is 2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID67076755
Molecular FormulaC26H23BrClNO5
Molecular Weight544.83 g/mol
Exact Mass543.04
IUPAC Name2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1cc(Br)c(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(Cl)c1
InChIInChI=1S/C26H23BrClNO5/c1-33-22-13-21(27)20(12-23(22)34-10-9-16-5-4-8-19(28)11-16)24(30)29-26(25(31)32)14-17-6-2-3-7-18(17)15-26/h2-8,11-13H,9-10,14-15H2,1H3,(H,29,30)(H,31,32)
InChIKeyVDTRWZTUUQANTQ-UHFFFAOYSA-N
XLogP5.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.83
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid with MolForge

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Related Compounds

2-[[4-methoxycarbonyl-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 142764641
5-methoxy-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076274
2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076562
2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076670
4,7-difluoro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076632
2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147226
2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147362
ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 67076689
methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate
CID 129147431
4-methoxy-N-(2-methyl-1,3-dihydroinden-2-yl)-3-[2-(3-methylphenyl)ethoxy]benzamide
CID 169173043
1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid
CID 123455404
2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 75469138

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 67076755) is 2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is COc1cc(Br)c(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(Cl)c1.
What is the InChIKey of 2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is VDTRWZTUUQANTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClNO5/c1-33-22-13-21(27)20(12-23(22)34-10-9-16-5-4-8-19(28)11-16)24(30)29-26(25(31)32)14-17-6-2-3-7-18(17)15-26/h2-8,11-13H,9-10,14-15H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 544.83 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 67076755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).