2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione

C28H22N4O6 — CID 146438337

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(/N=C/C4=C(O)CC(c5cccc6[nH]ccc56)CC4=O)c3C2=O)C(=O)N1
InChIInChI=1S/C28H22N4O6/c33-22-11-14(15-3-1-5-19-16(15)9-10-29-19)12-23(34)18(22)13-30-20-6-2-4-17-25(20)28(38)32(27(17)37)21-7-8-24(35)31-26(21)36/h1-6,9-10,13-14,21,29,33H,7-8,11-12H2,(H,31,35,36)/b30-13+
InChIKeyIQWCLVOLQLAUME-VVEOGCPPSA-N
MW510.51 g/mol
LogP3.23
Rot. Bonds4

About 2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione (PubChem CID 146438337) has the molecular formula C28H22N4O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione
PubChem CID146438337
Molecular FormulaC28H22N4O6
Molecular Weight510.51 g/mol
Exact Mass510.15
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(/N=C/C4=C(O)CC(c5cccc6[nH]ccc56)CC4=O)c3C2=O)C(=O)N1
InChIInChI=1S/C28H22N4O6/c33-22-11-14(15-3-1-5-19-16(15)9-10-29-19)12-23(34)18(22)13-30-20-6-2-4-17-25(20)28(38)32(27(17)37)21-7-8-24(35)31-26(21)36/h1-6,9-10,13-14,21,29,33H,7-8,11-12H2,(H,31,35,36)/b30-13+
InChIKeyIQWCLVOLQLAUME-VVEOGCPPSA-N
XLogP3.23
TPSA149.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione (CID 146438337) is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(/N=C/C4=C(O)CC(c5cccc6[nH]ccc56)CC4=O)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione?
The InChIKey is IQWCLVOLQLAUME-VVEOGCPPSA-N. The full InChI is InChI=1S/C28H22N4O6/c33-22-11-14(15-3-1-5-19-16(15)9-10-29-19)12-23(34)18(22)13-30-20-6-2-4-17-25(20)28(38)32(27(17)37)21-7-8-24(35)31-26(21)36/h1-6,9-10,13-14,21,29,33H,7-8,11-12H2,(H,31,35,36)/b30-13+.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione has a molecular weight of 510.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 146438337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).