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

C27H25N3O3 — CID 67076798

IUPAC2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCNc2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)ccc2C#N)c1
InChIInChI=1S/C27H25N3O3/c1-18-5-4-6-19(13-18)11-12-29-24-14-20(9-10-23(24)17-28)25(31)30-27(26(32)33)15-21-7-2-3-8-22(21)16-27/h2-10,13-14,29H,11-12,15-16H2,1H3,(H,30,31)(H,32,33)
InChIKeyZSDPOQPCDYGIDP-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.87
Rot. Bonds7

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

2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 67076798) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID67076798
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCNc2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)ccc2C#N)c1
InChIInChI=1S/C27H25N3O3/c1-18-5-4-6-19(13-18)11-12-29-24-14-20(9-10-23(24)17-28)25(31)30-27(26(32)33)15-21-7-2-3-8-22(21)16-27/h2-10,13-14,29H,11-12,15-16H2,1H3,(H,30,31)(H,32,33)
InChIKeyZSDPOQPCDYGIDP-UHFFFAOYSA-N
XLogP3.87
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid with MolForge

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Related Compounds

4-methyl-2-[2-(3-methylphenyl)ethylamino]benzonitrile
CID 62313204
2-[[4-methoxy-3-[(3-methylphenyl)methyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076698
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
5-methoxy-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076274
1-[2-(3-methylphenyl)ethylamino]cyclopentane-1-carboxylic acid
CID 114999787
3-bromo-4-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 82801091
4,7-difluoro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076632
2-[(3-methylphenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 65407765
4-methoxy-N-(2-methyl-1,3-dihydroinden-2-yl)-3-[2-(3-methylphenyl)ethoxy]benzamide
CID 169173043
2-[(3,5-diphenylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 68553742
1-[4-[2-(3-methylphenyl)ethylamino]phenyl]ethanone
CID 114468210

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 67076798) is 2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(CCNc2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)ccc2C#N)c1.
What is the InChIKey of 2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is ZSDPOQPCDYGIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-5-4-6-19(13-18)11-12-29-24-14-20(9-10-23(24)17-28)25(31)30-27(26(32)33)15-21-7-2-3-8-22(21)16-27/h2-10,13-14,29H,11-12,15-16H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-3-[2-(3-methylphenyl)ethylamino]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 67076798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).