2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione

C16H9N3O3 — CID 135484693

IUPAC2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
SMILESO=C1Nc2ccccc2C1=NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H9N3O3/c20-14-13(11-7-3-4-8-12(11)17-14)18-19-15(21)9-5-1-2-6-10(9)16(19)22/h1-8H,(H,17,18,20)
InChIKeyPKBGCTPSZGZZRK-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.64
Rot. Bonds1

About 2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione

2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione (PubChem CID 135484693) has the molecular formula C16H9N3O3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
PubChem CID135484693
Molecular FormulaC16H9N3O3
Molecular Weight291.27 g/mol
Exact Mass291.06
IUPAC Name2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
SMILESO=C1Nc2ccccc2C1=NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H9N3O3/c20-14-13(11-7-3-4-8-12(11)17-14)18-19-15(21)9-5-1-2-6-10(9)16(19)22/h1-8H,(H,17,18,20)
InChIKeyPKBGCTPSZGZZRK-UHFFFAOYSA-N
XLogP1.64
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135908700
2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135497959
(3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione
CID 135583473
3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]imidazolidine-2,4-dione
CID 135956380
2-[(Z)-(5-ethoxy-2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135455158
3-[2-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one
CID 135406079
3-(4-phenylpiperazin-1-yl)imino-1H-indol-2-one
CID 135455698
3-(2,6-dimethylpiperidin-1-yl)imino-1H-indol-2-one
CID 135582235
(3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one
CID 162639351
3-[4-(9H-fluoren-9-yl)piperazin-1-yl]imino-1H-indol-2-one
CID 135478235
(3E)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]imino-1H-indol-2-one
CID 135488924
3-(2-iodophenyl)imino-1H-indol-2-one
CID 135454715

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione?
The IUPAC name of 2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione (CID 135484693) is 2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione is O=C1Nc2ccccc2C1=NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione?
The InChIKey is PKBGCTPSZGZZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O3/c20-14-13(11-7-3-4-8-12(11)17-14)18-19-15(21)9-5-1-2-6-10(9)16(19)22/h1-8H,(H,17,18,20).
What are the key properties of 2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione?
2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione has a molecular weight of 291.27 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione is sourced from PubChem (CID 135484693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).