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

C35H32N2O3 — CID 177376149

IUPACethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C35H32N2O3/c1-3-40-35(39)34(38)31-24-37(32-17-11-10-16-30(31)32)23-22-36-29-20-18-28(19-21-29)33(27-14-8-5-9-15-27)25(2)26-12-6-4-7-13-26/h4-21,24,36H,3,22-23H2,1-2H3
InChIKeyZQLQRUOYKSQVIS-UHFFFAOYSA-N
MW528.65 g/mol
LogP7.48
Rot. Bonds10

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

ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate (PubChem CID 177376149) has the molecular formula C35H32N2O3 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate
PubChem CID177376149
Molecular FormulaC35H32N2O3
Molecular Weight528.65 g/mol
Exact Mass528.24
IUPAC Nameethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C35H32N2O3/c1-3-40-35(39)34(38)31-24-37(32-17-11-10-16-30(31)32)23-22-36-29-20-18-28(19-21-29)33(27-14-8-5-9-15-27)25(2)26-12-6-4-7-13-26/h4-21,24,36H,3,22-23H2,1-2H3
InChIKeyZQLQRUOYKSQVIS-UHFFFAOYSA-N
XLogP7.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

FK-143
CID 178077
Aleplasinin
CID 10224267
Ethanone, 2-(acetyloxy)-1-(1H-indol-3-yl)-
CID 214011
Methyl 3-indoleglyoxylate
CID 588944
Ethyl 3-indolylglyoxylate
CID 101242
1-oxo-1-phenylpropan-2-yl 3-(1H-indol-3-yl)propanoate
CID 3155699
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 6070797
1-(4-Methylphenyl)-1-oxopropan-2-yl (1H-indol-3-yl)acetate
CID 24980724
2-(1H-indol-3-yl)-2-oxoethyl cyclopropanecarboxylate
CID 665108
[1-(Oxan-4-ylmethyl)indol-3-yl]-(2-oxatricyclo[3.3.1.13,7]decan-1-yl)methanone
CID 45486233
[2-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-5-phenylisoquinolin-7-yl] cyclopentanecarboxylate
CID 16745575
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 24981820

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate (CID 177376149) is ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cn(CCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate?
The InChIKey is ZQLQRUOYKSQVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O3/c1-3-40-35(39)34(38)31-24-37(32-17-11-10-16-30(31)32)23-22-36-29-20-18-28(19-21-29)33(27-14-8-5-9-15-27)25(2)26-12-6-4-7-13-26/h4-21,24,36H,3,22-23H2,1-2H3.
What are the key properties of ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate?
ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate has a molecular weight of 528.65 g/mol, XLogP of 7.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 177376149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).