ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid

C25H21F3N4O7 — CID 167943707

IUPACethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cc2ccnc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20N4O5.C2HF3O2/c1-2-32-23(31)16-10-13-7-8-24-19(20(13)25-16)12-3-4-15-14(9-12)11-27(22(15)30)17-5-6-18(28)26-21(17)29;3-2(4,5)1(6)7/h3-4,7-10,17,25H,2,5-6,11H2,1H3,(H,26,28,29);(H,6,7)
InChIKeyJTVOVXALOSMJAA-UHFFFAOYSA-N
MW546.46 g/mol
LogP2.80
Rot. Bonds4

About ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid

ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 167943707) has the molecular formula C25H21F3N4O7 and a molecular weight of 546.46 g/mol. Its IUPAC name is ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID167943707
Molecular FormulaC25H21F3N4O7
Molecular Weight546.46 g/mol
Exact Mass546.14
IUPAC Nameethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cc2ccnc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20N4O5.C2HF3O2/c1-2-32-23(31)16-10-13-7-8-24-19(20(13)25-16)12-3-4-15-14(9-12)11-27(22(15)30)17-5-6-18(28)26-21(17)29;3-2(4,5)1(6)7/h3-4,7-10,17,25H,2,5-6,11H2,1H3,(H,26,28,29);(H,6,7)
InChIKeyJTVOVXALOSMJAA-UHFFFAOYSA-N
XLogP2.80
TPSA158.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 167943707) is ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cc2ccnc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is JTVOVXALOSMJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5.C2HF3O2/c1-2-32-23(31)16-10-13-7-8-24-19(20(13)25-16)12-3-4-15-14(9-12)11-27(22(15)30)17-5-6-18(28)26-21(17)29;3-2(4,5)1(6)7/h3-4,7-10,17,25H,2,5-6,11H2,1H3,(H,26,28,29);(H,6,7).
What are the key properties of ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 546.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167943707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).