(3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one

C12H13Cl2NO — CID 102335587

IUPAC(3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one
SMILESCN1C(=O)[C@](C)(CC(Cl)Cl)c2ccccc21
InChIInChI=1S/C12H13Cl2NO/c1-12(7-10(13)14)8-5-3-4-6-9(8)15(2)11(12)16/h3-6,10H,7H2,1-2H3/t12-/m1/s1
InChIKeyYEFBSEKVZUDYQX-GFCCVEGCSA-N
MW258.15 g/mol
LogP3.11
Rot. Bonds2

About (3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one

(3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one (PubChem CID 102335587) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is (3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one.

Molecular Properties

Compound Name(3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one
PubChem CID102335587
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name(3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one
SMILESCN1C(=O)[C@](C)(CC(Cl)Cl)c2ccccc21
InChIInChI=1S/C12H13Cl2NO/c1-12(7-10(13)14)8-5-3-4-6-9(8)15(2)11(12)16/h3-6,10H,7H2,1-2H3/t12-/m1/s1
InChIKeyYEFBSEKVZUDYQX-GFCCVEGCSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxybutyl)-1,3-dimethylindol-2-one
CID 102528889
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile
CID 162413977
2-(1,3-dimethyl-2-oxoindol-3-yl)acetaldehyde
CID 11183300
3-(2,3-dimethoxypropyl)-1,3-dimethylindol-2-one
CID 175686972
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-(dimethylamino)ethyl]-1,3-dimethylindol-2-one
CID 97356041
(3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one
CID 164682274
5-(1,3-dimethyl-2-oxoindol-3-yl)pentanenitrile
CID 154710024
9,9,10-trimethylacridine
CID 610451
3-(cyclohexylmethyl)-1,3-dimethylindol-2-one
CID 102226125

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one?
The IUPAC name of (3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one (CID 102335587) is (3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one.
What is the SMILES notation for (3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one?
The canonical SMILES for (3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one is CN1C(=O)[C@](C)(CC(Cl)Cl)c2ccccc21.
What is the InChIKey of (3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one?
The InChIKey is YEFBSEKVZUDYQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-12(7-10(13)14)8-5-3-4-6-9(8)15(2)11(12)16/h3-6,10H,7H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one?
(3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one has a molecular weight of 258.15 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one is sourced from PubChem (CID 102335587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).