ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate

C35H28N2O2 — CID 91140485

IUPACethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccccc1Cn1ccc2cc(C(=Cc3ccccc3)c3ccc4ccccc4n3)ccc21
InChIInChI=1S/C35H28N2O2/c1-2-39-35(38)30-14-8-6-13-29(30)24-37-21-20-28-23-27(17-19-34(28)37)31(22-25-10-4-3-5-11-25)33-18-16-26-12-7-9-15-32(26)36-33/h3-23H,2,24H2,1H3
InChIKeyTYGKJQXFPKQBAV-UHFFFAOYSA-N
MW508.62 g/mol
LogP8.00
Rot. Bonds7

About ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate

ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate (PubChem CID 91140485) has the molecular formula C35H28N2O2 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate
PubChem CID91140485
Molecular FormulaC35H28N2O2
Molecular Weight508.62 g/mol
Exact Mass508.22
IUPAC Nameethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccccc1Cn1ccc2cc(C(=Cc3ccccc3)c3ccc4ccccc4n3)ccc21
InChIInChI=1S/C35H28N2O2/c1-2-39-35(38)30-14-8-6-13-29(30)24-37-21-20-28-23-27(17-19-34(28)37)31(22-25-10-4-3-5-11-25)33-18-16-26-12-7-9-15-32(26)36-33/h3-23H,2,24H2,1H3
InChIKeyTYGKJQXFPKQBAV-UHFFFAOYSA-N
XLogP8.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate?
The IUPAC name of ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate (CID 91140485) is ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate is CCOC(=O)c1ccccc1Cn1ccc2cc(C(=Cc3ccccc3)c3ccc4ccccc4n3)ccc21.
What is the InChIKey of ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate?
The InChIKey is TYGKJQXFPKQBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O2/c1-2-39-35(38)30-14-8-6-13-29(30)24-37-21-20-28-23-27(17-19-34(28)37)31(22-25-10-4-3-5-11-25)33-18-16-26-12-7-9-15-32(26)36-33/h3-23H,2,24H2,1H3.
What are the key properties of ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate?
ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate has a molecular weight of 508.62 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2-phenyl-1-quinolin-2-ylethenyl)indol-1-yl]methyl]benzoate is sourced from PubChem (CID 91140485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).