ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate

C26H24ClNO4 — CID 68666733

IUPACethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)[C@@H](O)c2ccccc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C26H24ClNO4/c1-2-32-25(31)26(28-24(30)23(29)18-6-4-3-5-7-18)15-20-9-8-19(14-21(20)16-26)17-10-12-22(27)13-11-17/h3-14,23,29H,2,15-16H2,1H3,(H,28,30)/t23-,26?/m0/s1
InChIKeyZZJZKSRRBBRVQF-ZZHFZYNASA-N
MW449.93 g/mol
LogP4.26
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate

ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 68666733) has the molecular formula C26H24ClNO4 and a molecular weight of 449.93 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate
PubChem CID68666733
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)[C@@H](O)c2ccccc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C26H24ClNO4/c1-2-32-25(31)26(28-24(30)23(29)18-6-4-3-5-7-18)15-20-9-8-19(14-21(20)16-26)17-10-12-22(27)13-11-17/h3-14,23,29H,2,15-16H2,1H3,(H,28,30)/t23-,26?/m0/s1
InChIKeyZZJZKSRRBBRVQF-ZZHFZYNASA-N
XLogP4.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate (CID 68666733) is ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)[C@@H](O)c2ccccc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is ZZJZKSRRBBRVQF-ZZHFZYNASA-N. The full InChI is InChI=1S/C26H24ClNO4/c1-2-32-25(31)26(28-24(30)23(29)18-6-4-3-5-7-18)15-20-9-8-19(14-21(20)16-26)17-10-12-22(27)13-11-17/h3-14,23,29H,2,15-16H2,1H3,(H,28,30)/t23-,26?/m0/s1.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 449.93 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 68666733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).