(3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one

C18H21NO2 — CID 6166068

IUPAC(3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one
SMILESCC(C)(C)C1CCC(=O)/C(=C2/C(=O)Nc3ccccc32)C1
InChIInChI=1S/C18H21NO2/c1-18(2,3)11-8-9-15(20)13(10-11)16-12-6-4-5-7-14(12)19-17(16)21/h4-7,11H,8-10H2,1-3H3,(H,19,21)/b16-13+
InChIKeyRADJTGBBYWHASX-DTQAZKPQSA-N
MW283.37 g/mol
LogP3.81
Rot. Bonds

About (3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one

(3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one (PubChem CID 6166068) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one
PubChem CID6166068
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one
SMILESCC(C)(C)C1CCC(=O)/C(=C2/C(=O)Nc3ccccc32)C1
InChIInChI=1S/C18H21NO2/c1-18(2,3)11-8-9-15(20)13(10-11)16-12-6-4-5-7-14(12)19-17(16)21/h4-7,11H,8-10H2,1-3H3,(H,19,21)/b16-13+
InChIKeyRADJTGBBYWHASX-DTQAZKPQSA-N
XLogP3.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-(2-oxopyrrolidin-3-ylidene)-1H-indol-2-one
CID 10353181
(6R)-6-tert-butyl-2-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 137149779
(3Z)-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one
CID 148819024
(3Z)-3-(5-amino-2,3-dihydroinden-1-ylidene)-1H-indol-2-one
CID 10199133
(3E)-3-(5-oxo-3-phenylcyclopent-2-en-1-ylidene)-1H-indol-2-one
CID 58657963
(3E)-3-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)-1H-indol-2-one
CID 25149191
2-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-one
CID 12990251
4-tert-butyl-3,4-dihydro-1H-quinazolin-2-one
CID 90275263
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1H-quinolin-4-one
CID 110538830
3-(1,2,3,4-tetrahydronaphthalen-2-ylmethylidene)-1H-indol-2-one
CID 70213917
copper;1H-indole-2,3-dione
CID 70626411
(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-3-hydroxy-1H-indol-2-one
CID 42561945

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one?
The IUPAC name of (3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one (CID 6166068) is (3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one is CC(C)(C)C1CCC(=O)/C(=C2/C(=O)Nc3ccccc32)C1.
What is the InChIKey of (3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one?
The InChIKey is RADJTGBBYWHASX-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H21NO2/c1-18(2,3)11-8-9-15(20)13(10-11)16-12-6-4-5-7-14(12)19-17(16)21/h4-7,11H,8-10H2,1-3H3,(H,19,21)/b16-13+.
What are the key properties of (3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one?
(3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one has a molecular weight of 283.37 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(5-tert-butyl-2-oxocyclohexylidene)-1H-indol-2-one is sourced from PubChem (CID 6166068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).