ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate

C29H30BrNO5 — CID 67076689

IUPACethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccc(OC)c(OCCc3cccc(C)c3)c2)Cc2ccc(Br)cc2C1
InChIInChI=1S/C29H30BrNO5/c1-4-35-28(33)29(17-22-8-10-24(30)15-23(22)18-29)31-27(32)21-9-11-25(34-3)26(16-21)36-13-12-20-7-5-6-19(2)14-20/h5-11,14-16H,4,12-13,17-18H2,1-3H3,(H,31,32)
InChIKeyQZWQWSXZVYYZMU-UHFFFAOYSA-N
MW552.47 g/mol
LogP5.22
Rot. Bonds9

About ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate

ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 67076689) has the molecular formula C29H30BrNO5 and a molecular weight of 552.47 g/mol. Its IUPAC name is ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
PubChem CID67076689
Molecular FormulaC29H30BrNO5
Molecular Weight552.47 g/mol
Exact Mass551.13
IUPAC Nameethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccc(OC)c(OCCc3cccc(C)c3)c2)Cc2ccc(Br)cc2C1
InChIInChI=1S/C29H30BrNO5/c1-4-35-28(33)29(17-22-8-10-24(30)15-23(22)18-29)31-27(32)21-9-11-25(34-3)26(16-21)36-13-12-20-7-5-6-19(2)14-20/h5-11,14-16H,4,12-13,17-18H2,1-3H3,(H,31,32)
InChIKeyQZWQWSXZVYYZMU-UHFFFAOYSA-N
XLogP5.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate with MolForge

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Related Compounds

ethyl 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 67168969
5-methoxy-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076274
methyl 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylidenecyclohexane-1-carboxylate
CID 67170182
4-methoxy-N-(2-methyl-1,3-dihydroinden-2-yl)-3-[2-(3-methylphenyl)ethoxy]benzamide
CID 169173043
4,7-difluoro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076632
1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168523
methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate
CID 129147431
3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid
CID 171353944
methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate
CID 67170000
2-[[4-methoxycarbonyl-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 142764641
2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076562
1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170183

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate (CID 67076689) is ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)c2ccc(OC)c(OCCc3cccc(C)c3)c2)Cc2ccc(Br)cc2C1.
What is the InChIKey of ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is QZWQWSXZVYYZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrNO5/c1-4-35-28(33)29(17-22-8-10-24(30)15-23(22)18-29)31-27(32)21-9-11-25(34-3)26(16-21)36-13-12-20-7-5-6-19(2)14-20/h5-11,14-16H,4,12-13,17-18H2,1-3H3,(H,31,32).
What are the key properties of ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 552.47 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 67076689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).