1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one

C17H21NO2 — CID 132532403

IUPAC1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one
SMILESCN1C(=O)C(C)(CC2CCCCC2=O)c2ccccc21
InChIInChI=1S/C17H21NO2/c1-17(11-12-7-3-6-10-15(12)19)13-8-4-5-9-14(13)18(2)16(17)20/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyLJPPYRZZGKVDDJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.07
Rot. Bonds2

About 1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one

1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one (PubChem CID 132532403) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one
PubChem CID132532403
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one
SMILESCN1C(=O)C(C)(CC2CCCCC2=O)c2ccccc21
InChIInChI=1S/C17H21NO2/c1-17(11-12-7-3-6-10-15(12)19)13-8-4-5-9-14(13)18(2)16(17)20/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyLJPPYRZZGKVDDJ-UHFFFAOYSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(cyclohexylmethyl)-1,3-dimethylindol-2-one
CID 102226125
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
3-hydroxy-1-methyl-3-(2-oxocyclopentyl)indol-2-one
CID 10399607
2-(1,3-dimethyl-2-oxoindol-3-yl)acetaldehyde
CID 11183300
2-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]acetic acid
CID 167685372
(3S)-1,3-dimethyl-3-(methylsulfonylmethyl)indol-2-one
CID 125478862
(3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one
CID 102335587
(3R)-3-[2-(dimethylamino)ethyl]-1,3-dimethylindol-2-one
CID 97356041
(3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one
CID 164682274
(3R)-1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-one
CID 146162623
3-(2-hydroxybutyl)-1,3-dimethylindol-2-one
CID 102528889
2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]cycloheptan-1-one
CID 63777874

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one?
The IUPAC name of 1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one (CID 132532403) is 1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one.
What is the SMILES notation for 1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one?
The canonical SMILES for 1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one is CN1C(=O)C(C)(CC2CCCCC2=O)c2ccccc21.
What is the InChIKey of 1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one?
The InChIKey is LJPPYRZZGKVDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(11-12-7-3-6-10-15(12)19)13-8-4-5-9-14(13)18(2)16(17)20/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one?
1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one has a molecular weight of 271.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3-[(2-oxocyclohexyl)methyl]indol-2-one is sourced from PubChem (CID 132532403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).