3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one

C16H15NO — CID 11861361

IUPAC3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=C[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H15NO/c18-16-14(13-3-1-2-4-15(13)17-16)9-12-8-10-5-6-11(12)7-10/h1-6,9-12H,7-8H2,(H,17,18)/t10-,11+,12-/m1/s1
InChIKeySHMJVHGBOKXAFD-GRYCIOLGSA-N
MW237.30 g/mol
LogP3.23
Rot. Bonds1

About 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one

3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one (PubChem CID 11861361) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one
PubChem CID11861361
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=C[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H15NO/c18-16-14(13-3-1-2-4-15(13)17-16)9-12-8-10-5-6-11(12)7-10/h1-6,9-12H,7-8H2,(H,17,18)/t10-,11+,12-/m1/s1
InChIKeySHMJVHGBOKXAFD-GRYCIOLGSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one with MolForge

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Related Compounds

(3E)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one
CID 99935886
cyclopentane;3-(cyclopentylmethylidene)-1H-indol-2-one;iron(2+)
CID 154701298
3-(1,2,3,4-tetrahydronaphthalen-2-ylmethylidene)-1H-indol-2-one
CID 70213917
3-[(1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-1H-indol-2-one
CID 70211978
(3Z)-3-[(2-oxocyclohexyl)methylidene]-1H-indol-2-one
CID 11207213
(3Z)-3-[(3Z)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 5378858
(3Z)-3-[(3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 6289582
CID 57369962
CID 57369962
5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5171211
(2E)-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 2345191
(3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one
CID 2422561
(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
CID 113195888

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one (CID 11861361) is 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2C1=C[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one?
The InChIKey is SHMJVHGBOKXAFD-GRYCIOLGSA-N. The full InChI is InChI=1S/C16H15NO/c18-16-14(13-3-1-2-4-15(13)17-16)9-12-8-10-5-6-11(12)7-10/h1-6,9-12H,7-8H2,(H,17,18)/t10-,11+,12-/m1/s1.
What are the key properties of 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one?
3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one has a molecular weight of 237.30 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 11861361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).