ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate

C27H26ClNO3 — CID 68666825

IUPACethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)C(C)c2ccccc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C27H26ClNO3/c1-3-32-26(31)27(29-25(30)18(2)19-7-5-4-6-8-19)16-22-10-9-21(15-23(22)17-27)20-11-13-24(28)14-12-20/h4-15,18H,3,16-17H2,1-2H3,(H,29,30)
InChIKeyDXMCSKNPXATBLE-UHFFFAOYSA-N
MW447.96 g/mol
LogP5.33
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate

ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate (PubChem CID 68666825) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate
PubChem CID68666825
Molecular FormulaC27H26ClNO3
Molecular Weight447.96 g/mol
Exact Mass447.16
IUPAC Nameethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)C(C)c2ccccc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C27H26ClNO3/c1-3-32-26(31)27(29-25(30)18(2)19-7-5-4-6-8-19)16-22-10-9-21(15-23(22)17-27)20-11-13-24(28)14-12-20/h4-15,18H,3,16-17H2,1-2H3,(H,29,30)
InChIKeyDXMCSKNPXATBLE-UHFFFAOYSA-N
XLogP5.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate (CID 68666825) is ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)C(C)c2ccccc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate?
The InChIKey is DXMCSKNPXATBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-3-32-26(31)27(29-25(30)18(2)19-7-5-4-6-8-19)16-22-10-9-21(15-23(22)17-27)20-11-13-24(28)14-12-20/h4-15,18H,3,16-17H2,1-2H3,(H,29,30).
What are the key properties of ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate?
ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate has a molecular weight of 447.96 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-(2-phenylpropanoylamino)-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 68666825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).