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

C25H22FN3O3 — CID 163259378

IUPAC3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCc1ccc(F)c(CNCc2ccc3c4c(cccc24)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C25H22FN3O3/c1-14-5-8-19(26)16(11-14)13-27-12-15-6-7-18-23-17(15)3-2-4-20(23)29(25(18)32)21-9-10-22(30)28-24(21)31/h2-8,11,21,27H,9-10,12-13H2,1H3,(H,28,30,31)
InChIKeyXXBNANRGSSNDES-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.34
Rot. Bonds5

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

3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 163259378) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID163259378
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCc1ccc(F)c(CNCc2ccc3c4c(cccc24)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C25H22FN3O3/c1-14-5-8-19(26)16(11-14)13-27-12-15-6-7-18-23-17(15)3-2-4-20(23)29(25(18)32)21-9-10-22(30)28-24(21)31/h2-8,11,21,27H,9-10,12-13H2,1H3,(H,28,30,31)
InChIKeyXXBNANRGSSNDES-UHFFFAOYSA-N
XLogP3.34
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 169102169
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587
ethyl 3-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-5-yl]methyl]benzoate
CID 163259412
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
CID 155195102
3-[5-[methyl(2,2,2-trifluoroethyl)amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258558
(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207568
5-(aminomethyl)-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167904
3-[2-oxo-5-(4-propan-2-ylpiperazin-1-yl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259069
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
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate
CID 167471119
4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
CID 155195098

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 163259378) is 3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is Cc1ccc(F)c(CNCc2ccc3c4c(cccc24)N(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is XXBNANRGSSNDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-14-5-8-19(26)16(11-14)13-27-12-15-6-7-18-23-17(15)3-2-4-20(23)29(25(18)32)21-9-10-22(30)28-24(21)31/h2-8,11,21,27H,9-10,12-13H2,1H3,(H,28,30,31).
What are the key properties of 3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 431.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 163259378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).