2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C28H29NO5 — CID 67076562

IUPAC2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCOc2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)ccc2C(C)O)c1
InChIInChI=1S/C28H29NO5/c1-18-6-5-7-20(14-18)12-13-34-25-15-21(10-11-24(25)19(2)30)26(31)29-28(27(32)33)16-22-8-3-4-9-23(22)17-28/h3-11,14-15,19,30H,12-13,16-17H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyWAUFWSQRTSKTFR-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.02
Rot. Bonds8

About 2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 67076562) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID67076562
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCOc2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)ccc2C(C)O)c1
InChIInChI=1S/C28H29NO5/c1-18-6-5-7-20(14-18)12-13-34-25-15-21(10-11-24(25)19(2)30)26(31)29-28(27(32)33)16-22-8-3-4-9-23(22)17-28/h3-11,14-15,19,30H,12-13,16-17H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyWAUFWSQRTSKTFR-UHFFFAOYSA-N
XLogP4.02
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
4,7-difluoro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076632
2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid
CID 143888577
2-[[4-methoxy-3-[(3-methylphenyl)methyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076698
4-methoxy-N-(2-methyl-1,3-dihydroinden-2-yl)-3-[2-(3-methylphenyl)ethoxy]benzamide
CID 169173043
1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170183
2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129146963
[2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate
CID 129111090
1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168523
2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076798
3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid
CID 171353944

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 67076562) is 2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(CCOc2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)ccc2C(C)O)c1.
What is the InChIKey of 2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is WAUFWSQRTSKTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-18-6-5-7-20(14-18)12-13-34-25-15-21(10-11-24(25)19(2)30)26(31)29-28(27(32)33)16-22-8-3-4-9-23(22)17-28/h3-11,14-15,19,30H,12-13,16-17H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 67076562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).