ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate

C36H34N2O3 — CID 177376150

IUPACethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C36H34N2O3/c1-3-41-36(40)35(39)32-25-38(33-18-11-10-17-31(32)33)24-12-23-37-30-21-19-29(20-22-30)34(28-15-8-5-9-16-28)26(2)27-13-6-4-7-14-27/h4-11,13-22,25,37H,3,12,23-24H2,1-2H3
InChIKeyUHQVKGQRECBLOE-UHFFFAOYSA-N
MW542.68 g/mol
LogP7.87
Rot. Bonds11

About ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate

ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate (PubChem CID 177376150) has the molecular formula C36H34N2O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate
PubChem CID177376150
Molecular FormulaC36H34N2O3
Molecular Weight542.68 g/mol
Exact Mass542.26
IUPAC Nameethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C36H34N2O3/c1-3-41-36(40)35(39)32-25-38(33-18-11-10-17-31(32)33)24-12-23-37-30-21-19-29(20-22-30)34(28-15-8-5-9-16-28)26(2)27-13-6-4-7-14-27/h4-11,13-22,25,37H,3,12,23-24H2,1-2H3
InChIKeyUHQVKGQRECBLOE-UHFFFAOYSA-N
XLogP7.87
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate (CID 177376150) is ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cn(CCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate?
The InChIKey is UHQVKGQRECBLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O3/c1-3-41-36(40)35(39)32-25-38(33-18-11-10-17-31(32)33)24-12-23-37-30-21-19-29(20-22-30)34(28-15-8-5-9-16-28)26(2)27-13-6-4-7-14-27/h4-11,13-22,25,37H,3,12,23-24H2,1-2H3.
What are the key properties of ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate?
ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate has a molecular weight of 542.68 g/mol, XLogP of 7.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 177376150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).