ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate

C35H28N2O2 — CID 70102069

IUPACethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccccc1Cn1ccc2cc(/C=C\c3ccccc3-c3ccc4ccccc4n3)ccc21
InChIInChI=1S/C35H28N2O2/c1-2-39-35(38)31-13-7-4-11-29(31)24-37-22-21-28-23-25(16-20-34(28)37)15-17-26-9-3-6-12-30(26)33-19-18-27-10-5-8-14-32(27)36-33/h3-23H,2,24H2,1H3/b17-15-
InChIKeyKTZKCPYHLZICBO-ICFOKQHNSA-N
MW508.62 g/mol
LogP8.25
Rot. Bonds7

About ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate

ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate (PubChem CID 70102069) has the molecular formula C35H28N2O2 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate
PubChem CID70102069
Molecular FormulaC35H28N2O2
Molecular Weight508.62 g/mol
Exact Mass508.22
IUPAC Nameethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccccc1Cn1ccc2cc(/C=C\c3ccccc3-c3ccc4ccccc4n3)ccc21
InChIInChI=1S/C35H28N2O2/c1-2-39-35(38)31-13-7-4-11-29(31)24-37-22-21-28-23-25(16-20-34(28)37)15-17-26-9-3-6-12-30(26)33-19-18-27-10-5-8-14-32(27)36-33/h3-23H,2,24H2,1H3/b17-15-
InChIKeyKTZKCPYHLZICBO-ICFOKQHNSA-N
XLogP8.25
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 ≤ 58.25
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-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate?
The IUPAC name of ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate (CID 70102069) is ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate is CCOC(=O)c1ccccc1Cn1ccc2cc(/C=C\c3ccccc3-c3ccc4ccccc4n3)ccc21.
What is the InChIKey of ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate?
The InChIKey is KTZKCPYHLZICBO-ICFOKQHNSA-N. The full InChI is InChI=1S/C35H28N2O2/c1-2-39-35(38)31-13-7-4-11-29(31)24-37-22-21-28-23-25(16-20-34(28)37)15-17-26-9-3-6-12-30(26)33-19-18-27-10-5-8-14-32(27)36-33/h3-23H,2,24H2,1H3/b17-15-.
What are the key properties of ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate?
ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate has a molecular weight of 508.62 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(Z)-2-(2-quinolin-2-ylphenyl)ethenyl]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 70102069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).