3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one

C21H19NO3 — CID 71835394

IUPAC3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one
SMILESO=C1C(=Cc2ccccc2)CCCC1C1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C21H19NO3/c23-19-15(13-14-7-2-1-3-8-14)9-6-11-17(19)21(25)16-10-4-5-12-18(16)22-20(21)24/h1-5,7-8,10,12-13,17,25H,6,9,11H2,(H,22,24)
InChIKeyKUCATJLZZZMPTP-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.28
Rot. Bonds2

About 3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one

3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one (PubChem CID 71835394) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one
PubChem CID71835394
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one
SMILESO=C1C(=Cc2ccccc2)CCCC1C1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C21H19NO3/c23-19-15(13-14-7-2-1-3-8-14)9-6-11-17(19)21(25)16-10-4-5-12-18(16)22-20(21)24/h1-5,7-8,10,12-13,17,25H,6,9,11H2,(H,22,24)
InChIKeyKUCATJLZZZMPTP-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-3-[(1R)-2-oxocycloheptyl]-1H-indol-2-one
CID 678131
(3S)-3-hydroxy-3-[(1R,3S)-3-methyl-2-oxocyclohexyl]-1H-indol-2-one
CID 7066270
3-hydroxy-3-pyrrolidin-2-yl-1H-indol-2-one
CID 83034122
(3S)-3-[(1S,5R)-5-ethyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
CID 1240751
3-hydroxy-3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-1H-indol-2-one
CID 2864705
(6Z)-2-benzyl-6-benzylidenecyclohexan-1-one
CID 23187438
(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
CID 42561945
(3R)-3-hydroxy-3-[(2S)-6-methoxy-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1H-indol-2-one
CID 838892
(3R)-3-hydroxy-3-[(1R,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]-1H-indol-2-one
CID 1349448
(2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one
CID 139039504
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(2E)-2-benzylidene-6-butylcyclohexan-1-one
CID 67745313

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one?
The IUPAC name of 3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one (CID 71835394) is 3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one is O=C1C(=Cc2ccccc2)CCCC1C1(O)C(=O)Nc2ccccc21.
What is the InChIKey of 3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one?
The InChIKey is KUCATJLZZZMPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-19-15(13-14-7-2-1-3-8-14)9-6-11-17(19)21(25)16-10-4-5-12-18(16)22-20(21)24/h1-5,7-8,10,12-13,17,25H,6,9,11H2,(H,22,24).
What are the key properties of 3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one?
3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one has a molecular weight of 333.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylidene-2-oxocyclohexyl)-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 71835394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).