3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H24N4O5 — CID 146438259

IUPAC3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(/N=C/C4=C(O)CC(c5cccc6[nH]ccc56)CC4=O)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H24N4O5/c33-24-11-15(16-3-1-5-21-17(16)9-10-29-21)12-25(34)19(24)13-30-22-6-2-4-18-20(22)14-32(28(18)37)23-7-8-26(35)31-27(23)36/h1-6,9-10,13,15,23,29,33H,7-8,11-12,14H2,(H,31,35,36)/b30-13+
InChIKeyBJILBGIDOFOHNW-VVEOGCPPSA-N
MW496.52 g/mol
LogP3.59
Rot. Bonds4

About 3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146438259) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146438259
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(/N=C/C4=C(O)CC(c5cccc6[nH]ccc56)CC4=O)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H24N4O5/c33-24-11-15(16-3-1-5-21-17(16)9-10-29-21)12-25(34)19(24)13-30-22-6-2-4-18-20(22)14-32(28(18)37)23-7-8-26(35)31-27(23)36/h1-6,9-10,13,15,23,29,33H,7-8,11-12,14H2,(H,31,35,36)/b30-13+
InChIKeyBJILBGIDOFOHNW-VVEOGCPPSA-N
XLogP3.59
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146438259) is 3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(/N=C/C4=C(O)CC(c5cccc6[nH]ccc56)CC4=O)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BJILBGIDOFOHNW-VVEOGCPPSA-N. The full InChI is InChI=1S/C28H24N4O5/c33-24-11-15(16-3-1-5-21-17(16)9-10-29-21)12-25(34)19(24)13-30-22-6-2-4-18-20(22)14-32(28(18)37)23-7-8-26(35)31-27(23)36/h1-6,9-10,13,15,23,29,33H,7-8,11-12,14H2,(H,31,35,36)/b30-13+.
What are the key properties of 3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 496.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-hydroxy-4-(1H-indol-4-yl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146438259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).