5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid

C25H22ClNO3 — CID 59335649

IUPAC5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C(=O)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1)c1ccccc1
InChIInChI=1S/C25H22ClNO3/c1-16(17-5-3-2-4-6-17)23(28)27-25(24(29)30)14-20-8-7-19(13-21(20)15-25)18-9-11-22(26)12-10-18/h2-13,16H,14-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyYLLONKMRMYSMHS-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.85
Rot. Bonds5

About 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid

5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid (PubChem CID 59335649) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid
PubChem CID59335649
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C(=O)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1)c1ccccc1
InChIInChI=1S/C25H22ClNO3/c1-16(17-5-3-2-4-6-17)23(28)27-25(24(29)30)14-20-8-7-19(13-21(20)15-25)18-9-11-22(26)12-10-18/h2-13,16H,14-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyYLLONKMRMYSMHS-UHFFFAOYSA-N
XLogP4.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid (CID 59335649) is 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid is CC(C(=O)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1)c1ccccc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is YLLONKMRMYSMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-16(17-5-3-2-4-6-17)23(28)27-25(24(29)30)14-20-8-7-19(13-21(20)15-25)18-9-11-22(26)12-10-18/h2-13,16H,14-15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid?
5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 419.91 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 59335649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).