ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate

C38H38N2O3 — CID 177376152

IUPACethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C38H38N2O3/c1-3-43-38(42)37(41)34-27-40(35-20-12-11-19-33(34)35)26-14-6-13-25-39-32-23-21-31(22-24-32)36(30-17-9-5-10-18-30)28(2)29-15-7-4-8-16-29/h4-5,7-12,15-24,27,39H,3,6,13-14,25-26H2,1-2H3
InChIKeyUXLQBWRNQIVOJV-UHFFFAOYSA-N
MW570.73 g/mol
LogP8.65
Rot. Bonds13

About ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate

ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate (PubChem CID 177376152) has the molecular formula C38H38N2O3 and a molecular weight of 570.73 g/mol. Its IUPAC name is ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate
PubChem CID177376152
Molecular FormulaC38H38N2O3
Molecular Weight570.73 g/mol
Exact Mass570.29
IUPAC Nameethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C38H38N2O3/c1-3-43-38(42)37(41)34-27-40(35-20-12-11-19-33(34)35)26-14-6-13-25-39-32-23-21-31(22-24-32)36(30-17-9-5-10-18-30)28(2)29-15-7-4-8-16-29/h4-5,7-12,15-24,27,39H,3,6,13-14,25-26H2,1-2H3
InChIKeyUXLQBWRNQIVOJV-UHFFFAOYSA-N
XLogP8.65
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 58.65
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-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate (CID 177376152) is ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cn(CCCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate?
The InChIKey is UXLQBWRNQIVOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O3/c1-3-43-38(42)37(41)34-27-40(35-20-12-11-19-33(34)35)26-14-6-13-25-39-32-23-21-31(22-24-32)36(30-17-9-5-10-18-30)28(2)29-15-7-4-8-16-29/h4-5,7-12,15-24,27,39H,3,6,13-14,25-26H2,1-2H3.
What are the key properties of ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate?
ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate has a molecular weight of 570.73 g/mol, XLogP of 8.65, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 177376152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).