ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate

C35H32ClNO4 — CID 68667246

IUPACethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2ccc(OC3Cc4ccccc4C3)cc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C35H32ClNO4/c1-2-40-34(39)35(21-28-10-9-27(18-29(28)22-35)24-11-13-30(36)14-12-24)37-33(38)17-23-7-15-31(16-8-23)41-32-19-25-5-3-4-6-26(25)20-32/h3-16,18,32H,2,17,19-22H2,1H3,(H,37,38)
InChIKeyBJPGUBCPNYQNBZ-UHFFFAOYSA-N
MW566.10 g/mol
LogP6.31
Rot. Bonds8

About ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate

ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 68667246) has the molecular formula C35H32ClNO4 and a molecular weight of 566.10 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate
PubChem CID68667246
Molecular FormulaC35H32ClNO4
Molecular Weight566.10 g/mol
Exact Mass565.20
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2ccc(OC3Cc4ccccc4C3)cc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C35H32ClNO4/c1-2-40-34(39)35(21-28-10-9-27(18-29(28)22-35)24-11-13-30(36)14-12-24)37-33(38)17-23-7-15-31(16-8-23)41-32-19-25-5-3-4-6-26(25)20-32/h3-16,18,32H,2,17,19-22H2,1H3,(H,37,38)
InChIKeyBJPGUBCPNYQNBZ-UHFFFAOYSA-N
XLogP6.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate (CID 68667246) is ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)Cc2ccc(OC3Cc4ccccc4C3)cc2)Cc2ccc(-c3ccc(Cl)cc3)cc2C1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is BJPGUBCPNYQNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClNO4/c1-2-40-34(39)35(21-28-10-9-27(18-29(28)22-35)24-11-13-30(36)14-12-24)37-33(38)17-23-7-15-31(16-8-23)41-32-19-25-5-3-4-6-26(25)20-32/h3-16,18,32H,2,17,19-22H2,1H3,(H,37,38).
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 566.10 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 68667246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).