ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate

C39H40N2O3 — CID 177376153

IUPACethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C39H40N2O3/c1-3-44-39(43)38(42)35-28-41(36-21-13-12-20-34(35)36)27-15-5-4-14-26-40-33-24-22-32(23-25-33)37(31-18-10-7-11-19-31)29(2)30-16-8-6-9-17-30/h6-13,16-25,28,40H,3-5,14-15,26-27H2,1-2H3
InChIKeyRFNLWQZHFXEYES-UHFFFAOYSA-N
MW584.76 g/mol
LogP9.04
Rot. Bonds14

About ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate

ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate (PubChem CID 177376153) has the molecular formula C39H40N2O3 and a molecular weight of 584.76 g/mol. Its IUPAC name is ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate
PubChem CID177376153
Molecular FormulaC39H40N2O3
Molecular Weight584.76 g/mol
Exact Mass584.30
IUPAC Nameethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C39H40N2O3/c1-3-44-39(43)38(42)35-28-41(36-21-13-12-20-34(35)36)27-15-5-4-14-26-40-33-24-22-32(23-25-33)37(31-18-10-7-11-19-31)29(2)30-16-8-6-9-17-30/h6-13,16-25,28,40H,3-5,14-15,26-27H2,1-2H3
InChIKeyRFNLWQZHFXEYES-UHFFFAOYSA-N
XLogP9.04
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 59.04
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-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate (CID 177376153) is ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cn(CCCCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate?
The InChIKey is RFNLWQZHFXEYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O3/c1-3-44-39(43)38(42)35-28-41(36-21-13-12-20-34(35)36)27-15-5-4-14-26-40-33-24-22-32(23-25-33)37(31-18-10-7-11-19-31)29(2)30-16-8-6-9-17-30/h6-13,16-25,28,40H,3-5,14-15,26-27H2,1-2H3.
What are the key properties of ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate?
ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate has a molecular weight of 584.76 g/mol, XLogP of 9.04, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[6-[4-(1,2-diphenylprop-1-enyl)anilino]hexyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 177376153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).