(3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one

C18H19NO — CID 2422561

IUPAC(3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one
SMILESCC1(C)[C@H]2CC=C(/C=C3/C(=O)Nc4ccccc43)[C@@H]1C2
InChIInChI=1S/C18H19NO/c1-18(2)12-8-7-11(15(18)10-12)9-14-13-5-3-4-6-16(13)19-17(14)20/h3-7,9,12,15H,8,10H2,1-2H3,(H,19,20)/b14-9+/t12-,15-/m0/s1
InChIKeyWLULRRHTVLBOIH-KTAQLRSZSA-N
MW265.36 g/mol
LogP4.01
Rot. Bonds1

About (3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one

(3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one (PubChem CID 2422561) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one
PubChem CID2422561
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one
SMILESCC1(C)[C@H]2CC=C(/C=C3/C(=O)Nc4ccccc43)[C@@H]1C2
InChIInChI=1S/C18H19NO/c1-18(2)12-8-7-11(15(18)10-12)9-14-13-5-3-4-6-16(13)19-17(14)20/h3-7,9,12,15H,8,10H2,1-2H3,(H,19,20)/b14-9+/t12-,15-/m0/s1
InChIKeyWLULRRHTVLBOIH-KTAQLRSZSA-N
XLogP4.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 57369962
CID 57369962
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(3Z)-3-[(3Z)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
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(3E)-3-[[4-(methoxyamino)phenyl]methylidene]-1H-indol-2-one
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(3Z)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 5398219
(3E)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 17465083
(3Z)-3-[(3,4-dimethylphenyl)methylidene]-1H-indol-2-one
CID 58923998
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
(2E)-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 2345191
(3E)-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one
CID 2360379
cyclopentane;3-(cyclopentylmethylidene)-1H-indol-2-one;iron(2+)
CID 154701298

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one (CID 2422561) is (3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one is CC1(C)[C@H]2CC=C(/C=C3/C(=O)Nc4ccccc43)[C@@H]1C2.
What is the InChIKey of (3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one?
The InChIKey is WLULRRHTVLBOIH-KTAQLRSZSA-N. The full InChI is InChI=1S/C18H19NO/c1-18(2)12-8-7-11(15(18)10-12)9-14-13-5-3-4-6-16(13)19-17(14)20/h3-7,9,12,15H,8,10H2,1-2H3,(H,19,20)/b14-9+/t12-,15-/m0/s1.
What are the key properties of (3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one?
(3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one has a molecular weight of 265.36 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 2422561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).