5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H22N4O4 — CID 167716936

IUPAC5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCC1CN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccccc21
InChIInChI=1S/C23H22N4O4/c24-10-14-12-26(18-4-2-1-3-15(14)18)11-13-5-6-16-17(9-13)23(31)27(22(16)30)19-7-8-20(28)25-21(19)29/h1-6,9,14,19H,7-8,10-12,24H2,(H,25,28,29)
InChIKeyFBEMJRLQZBKENL-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.15
Rot. Bonds4

About 5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167716936) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167716936
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCC1CN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccccc21
InChIInChI=1S/C23H22N4O4/c24-10-14-12-26(18-4-2-1-3-15(14)18)11-13-5-6-16-17(9-13)23(31)27(22(16)30)19-7-8-20(28)25-21(19)29/h1-6,9,14,19H,7-8,10-12,24H2,(H,25,28,29)
InChIKeyFBEMJRLQZBKENL-UHFFFAOYSA-N
XLogP1.15
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718446
5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728351
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
5-[[(3S,5S)-3-amino-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740368
5-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726003
2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
CID 167720853
5-[[(2S,4R)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731367
3-[6-[(4-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732794
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736404

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167716936) is 5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NCC1CN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccccc21.
What is the InChIKey of 5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is FBEMJRLQZBKENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c24-10-14-12-26(18-4-2-1-3-15(14)18)11-13-5-6-16-17(9-13)23(31)27(22(16)30)19-7-8-20(28)25-21(19)29/h1-6,9,14,19H,7-8,10-12,24H2,(H,25,28,29).
What are the key properties of 5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 418.45 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(aminomethyl)-2,3-dihydroindol-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167716936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).