2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one

C16H15NO3 — CID 135489620

IUPAC2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one
SMILESCC1(C)CC(=O)C(C2=Nc3ccccc3C2=O)=C(O)C1
InChIInChI=1S/C16H15NO3/c1-16(2)7-11(18)13(12(19)8-16)14-15(20)9-5-3-4-6-10(9)17-14/h3-6,18H,7-8H2,1-2H3
InChIKeyKGVKQNSMUBVJOL-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.16
Rot. Bonds1

About 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one

2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one (PubChem CID 135489620) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one.

Molecular Properties

Compound Name2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one
PubChem CID135489620
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one
SMILESCC1(C)CC(=O)C(C2=Nc3ccccc3C2=O)=C(O)C1
InChIInChI=1S/C16H15NO3/c1-16(2)7-11(18)13(12(19)8-16)14-15(20)9-5-3-4-6-10(9)17-14/h3-6,18H,7-8H2,1-2H3
InChIKeyKGVKQNSMUBVJOL-UHFFFAOYSA-N
XLogP3.16
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 135404024
3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylcyclohex-2-en-1-one
CID 135403988
2-(3-oxoindol-2-yl)indol-3-one
CID 11858820
9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
CID 13499133
2-(4-bromophenyl)indol-3-one
CID 2312809
3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one
CID 135508587
3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one
CID 136722325
2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)indol-3-one
CID 3843472
3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one
CID 135759156
2-(3-hydroxy-1H-indol-2-yl)indol-3-one
CID 10215
3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one
CID 3088568
2-(3-bromophenyl)indol-3-one
CID 2336615

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one?
The IUPAC name of 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one (CID 135489620) is 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one.
What is the SMILES notation for 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one?
The canonical SMILES for 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one is CC1(C)CC(=O)C(C2=Nc3ccccc3C2=O)=C(O)C1.
What is the InChIKey of 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one?
The InChIKey is KGVKQNSMUBVJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-16(2)7-11(18)13(12(19)8-16)14-15(20)9-5-3-4-6-10(9)17-14/h3-6,18H,7-8H2,1-2H3.
What are the key properties of 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one?
2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one has a molecular weight of 269.30 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one is sourced from PubChem (CID 135489620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).