ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate

C26H22N2O5 — CID 163259412

IUPACethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2ccc3c4c(cccc24)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C26H22N2O5/c1-2-33-26(32)17-6-3-5-15(14-17)13-16-9-10-19-23-18(16)7-4-8-20(23)28(25(19)31)21-11-12-22(29)27-24(21)30/h3-10,14,21H,2,11-13H2,1H3,(H,27,29,30)
InChIKeyBRDMOCIWGXTXMP-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.37
Rot. Bonds5

About ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate

ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate (PubChem CID 163259412) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate
PubChem CID163259412
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Nameethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2ccc3c4c(cccc24)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C26H22N2O5/c1-2-33-26(32)17-6-3-5-15(14-17)13-16-9-10-19-23-18(16)7-4-8-20(23)28(25(19)31)21-11-12-22(29)27-24(21)30/h3-10,14,21H,2,11-13H2,1H3,(H,27,29,30)
InChIKeyBRDMOCIWGXTXMP-UHFFFAOYSA-N
XLogP3.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
CID 155195102
3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 169102169
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzoyl]piperazine-1-carboxylate
CID 155194613
3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259378
4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
CID 155195098
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587
5-(aminomethyl)-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167904
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194509
3-[5-(4-acetyl-1,4-diazepan-1-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258445
3-(4-methyl-9-oxo-4,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaen-10-yl)piperidine-2,6-dione
CID 170415929
3-[6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194794

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate?
The IUPAC name of ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate (CID 163259412) is ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate is CCOC(=O)c1cccc(Cc2ccc3c4c(cccc24)N(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate?
The InChIKey is BRDMOCIWGXTXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-2-33-26(32)17-6-3-5-15(14-17)13-16-9-10-19-23-18(16)7-4-8-20(23)28(25(19)31)21-11-12-22(29)27-24(21)30/h3-10,14,21H,2,11-13H2,1H3,(H,27,29,30).
What are the key properties of ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate?
ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate has a molecular weight of 442.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate is sourced from PubChem (CID 163259412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).