3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C20H18ClN3O3 — CID 169102169

IUPAC3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CC4CN(Cl)C4)c4cccc2c34)C(=O)N1
InChIInChI=1S/C20H18ClN3O3/c21-23-9-11(10-23)8-12-4-5-14-18-13(12)2-1-3-15(18)24(20(14)27)16-6-7-17(25)22-19(16)26/h1-5,11,16H,6-10H2,(H,22,25,26)
InChIKeyHLEPWCGJYVBUPF-UHFFFAOYSA-N
MW383.84 g/mol
LogP2.23
Rot. Bonds3

About 3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 169102169) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID169102169
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CC4CN(Cl)C4)c4cccc2c34)C(=O)N1
InChIInChI=1S/C20H18ClN3O3/c21-23-9-11(10-23)8-12-4-5-14-18-13(12)2-1-3-15(18)24(20(14)27)16-6-7-17(25)22-19(16)26/h1-5,11,16H,6-10H2,(H,22,25,26)
InChIKeyHLEPWCGJYVBUPF-UHFFFAOYSA-N
XLogP2.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587
3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259378
tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate
CID 167471119
3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258328
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
CID 155195102
5-(aminomethyl)-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167904
ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate
CID 163259412
3-[6-[[3-chloro-1-(1-chloropiperidin-4-yl)pyrazol-5-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194460
3-[2-oxo-5-(4-propan-2-ylpiperazin-1-yl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259069
3-[5-[methyl(2,2,2-trifluoroethyl)amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258558
1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonitrile
CID 155194697
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 169102169) is 3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3ccc(CC4CN(Cl)C4)c4cccc2c34)C(=O)N1.
What is the InChIKey of 3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is HLEPWCGJYVBUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-23-9-11(10-23)8-12-4-5-14-18-13(12)2-1-3-15(18)24(20(14)27)16-6-7-17(25)22-19(16)26/h1-5,11,16H,6-10H2,(H,22,25,26).
What are the key properties of 3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 383.84 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 169102169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).