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

C17H19NO4 — CID 102171347

IUPAC3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one
SMILESCN1C(=O)C(O)(C2=C(O)CC(C)(C)CC2=O)c2ccccc21
InChIInChI=1S/C17H19NO4/c1-16(2)8-12(19)14(13(20)9-16)17(22)10-6-4-5-7-11(10)18(3)15(17)21/h4-7,19,22H,8-9H2,1-3H3
InChIKeyQLCNVFBMXGSCHJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.05
Rot. Bonds1

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

3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one (PubChem CID 102171347) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one
PubChem CID102171347
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one
SMILESCN1C(=O)C(O)(C2=C(O)CC(C)(C)CC2=O)c2ccccc21
InChIInChI=1S/C17H19NO4/c1-16(2)8-12(19)14(13(20)9-16)17(22)10-6-4-5-7-11(10)18(3)15(17)21/h4-7,19,22H,8-9H2,1-3H3
InChIKeyQLCNVFBMXGSCHJ-UHFFFAOYSA-N
XLogP2.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
3-hydroxy-1-methyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
CID 44603962
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
1,4,4-trimethyl-3H-quinolin-2-one
CID 14010251
1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
3-acetyl-1,3-dimethylindol-2-one
CID 71513470
(3R)-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 92845660
(4R)-2-amino-1-(dimethylamino)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 7343138
3-(2-aminophenyl)-1-benzyl-3-hydroxy-6,6-dimethyl-5,7-dihydroindole-2,4-dione
CID 134840302
9,9,10-trimethylacridine
CID 610451
1,3',3'-trimethylspiro[indole-3,2'-oxirane]-2-one
CID 102309588
3-ethyl-1,3-dimethylindol-2-one
CID 14449303

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one?
The IUPAC name of 3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one (CID 102171347) is 3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one.
What is the SMILES notation for 3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one?
The canonical SMILES for 3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one is CN1C(=O)C(O)(C2=C(O)CC(C)(C)CC2=O)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one?
The InChIKey is QLCNVFBMXGSCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-16(2)8-12(19)14(13(20)9-16)17(22)10-6-4-5-7-11(10)18(3)15(17)21/h4-7,19,22H,8-9H2,1-3H3.
What are the key properties of 3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one?
3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one has a molecular weight of 301.34 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-1-methylindol-2-one is sourced from PubChem (CID 102171347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).