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

C37H36N2O3 — CID 177376151

IUPACethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C37H36N2O3/c1-3-42-37(41)36(40)33-26-39(34-19-11-10-18-32(33)34)25-13-12-24-38-31-22-20-30(21-23-31)35(29-16-8-5-9-17-29)27(2)28-14-6-4-7-15-28/h4-11,14-23,26,38H,3,12-13,24-25H2,1-2H3
InChIKeyXLNKGSMCNCHXHP-UHFFFAOYSA-N
MW556.71 g/mol
LogP8.26
Rot. Bonds12

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

ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate (PubChem CID 177376151) has the molecular formula C37H36N2O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate
PubChem CID177376151
Molecular FormulaC37H36N2O3
Molecular Weight556.71 g/mol
Exact Mass556.27
IUPAC Nameethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C37H36N2O3/c1-3-42-37(41)36(40)33-26-39(34-19-11-10-18-32(33)34)25-13-12-24-38-31-22-20-30(21-23-31)35(29-16-8-5-9-17-29)27(2)28-14-6-4-7-15-28/h4-11,14-23,26,38H,3,12-13,24-25H2,1-2H3
InChIKeyXLNKGSMCNCHXHP-UHFFFAOYSA-N
XLogP8.26
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 58.26
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-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate (CID 177376151) is ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cn(CCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate?
The InChIKey is XLNKGSMCNCHXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O3/c1-3-42-37(41)36(40)33-26-39(34-19-11-10-18-32(33)34)25-13-12-24-38-31-22-20-30(21-23-31)35(29-16-8-5-9-17-29)27(2)28-14-6-4-7-15-28/h4-11,14-23,26,38H,3,12-13,24-25H2,1-2H3.
What are the key properties of ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate?
ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate has a molecular weight of 556.71 g/mol, XLogP of 8.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 177376151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).