methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate

C25H20N6O5 — CID 167939195

IUPACmethyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3cn(-c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)cc2[nH]1
InChIInChI=1S/C25H20N6O5/c1-36-25(35)18-10-13-5-6-14(9-17(13)26-18)19-12-31(29-28-19)20-4-2-3-15-16(20)11-30(24(15)34)21-7-8-22(32)27-23(21)33/h2-6,9-10,12,21,26H,7-8,11H2,1H3,(H,27,32,33)
InChIKeyLCJKJOMMIAPOED-UHFFFAOYSA-N
MW484.47 g/mol
LogP1.96
Rot. Bonds4

About methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate

methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 167939195) has the molecular formula C25H20N6O5 and a molecular weight of 484.47 g/mol. Its IUPAC name is methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate
PubChem CID167939195
Molecular FormulaC25H20N6O5
Molecular Weight484.47 g/mol
Exact Mass484.15
IUPAC Namemethyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3cn(-c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)cc2[nH]1
InChIInChI=1S/C25H20N6O5/c1-36-25(35)18-10-13-5-6-14(9-17(13)26-18)19-12-31(29-28-19)20-4-2-3-15-16(20)11-30(24(15)34)21-7-8-22(32)27-23(21)33/h2-6,9-10,12,21,26H,7-8,11H2,1H3,(H,27,32,33)
InChIKeyLCJKJOMMIAPOED-UHFFFAOYSA-N
XLogP1.96
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167931240
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
CID 167908357
3-[7-[4-(1-aminocyclobutyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167780386
3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 166423035
3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171705617
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]-6-fluorobenzoate
CID 167925137
3-[6-[1-[6-(methoxymethyl)-2-pyridinyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176972204
3-[7-[1-[4-(2-hydroxyethyl)phenyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167962936
3-[6-[1-[6-(2-methoxyethoxymethyl)-2-pyridinyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176972115
3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424
3-[5-[4-(2,3-dihydro-1H-inden-5-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422971

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate (CID 167939195) is methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate is COC(=O)c1cc2ccc(-c3cn(-c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)cc2[nH]1.
What is the InChIKey of methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate?
The InChIKey is LCJKJOMMIAPOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O5/c1-36-25(35)18-10-13-5-6-14(9-17(13)26-18)19-12-31(29-28-19)20-4-2-3-15-16(20)11-30(24(15)34)21-7-8-22(32)27-23(21)33/h2-6,9-10,12,21,26H,7-8,11H2,1H3,(H,27,32,33).
What are the key properties of methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate?
methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 484.47 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 167939195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).