2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone

C12H12ClNO — CID 937679

IUPAC2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone
SMILESCc1ccc2c(C(=O)CCl)c(C)[nH]c2c1
InChIInChI=1S/C12H12ClNO/c1-7-3-4-9-10(5-7)14-8(2)12(9)11(15)6-13/h3-5,14H,6H2,1-2H3
InChIKeyRLLUIXUUHFNSSO-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.21
Rot. Bonds2

About 2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone

2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone (PubChem CID 937679) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone
PubChem CID937679
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone
SMILESCc1ccc2c(C(=O)CCl)c(C)[nH]c2c1
InChIInChI=1S/C12H12ClNO/c1-7-3-4-9-10(5-7)14-8(2)12(9)11(15)6-13/h3-5,14H,6H2,1-2H3
InChIKeyRLLUIXUUHFNSSO-UHFFFAOYSA-N
XLogP3.21
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Acetylindole
CID 12802
2-Chloro-1-(2-methyl-1H-indol-3-yl)ethanone
CID 723221
3-Formyl-2-methylindole
CID 73166
2-chloro-1-(1-methyl-1H-indol-3-yl)ethan-1-one
CID 934321
2-chloro-1-(1H-indol-3-yl)propan-1-one
CID 4868392
2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 285865
2-Phenylindole-3-carboxaldehyde
CID 613305
1-(2-Phenyl-1H-indol-3-yl)ethanone
CID 613364
Murrayaquinone A
CID 127481
3-Chloroacetylindole
CID 152961
2-Chloro-1-(1H-indol-3-yl)-2-phenylethan-1-one
CID 3688662
1-(2-methyl-1H-indol-3-yl)ethan-1-one
CID 285754

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone (CID 937679) is 2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone is Cc1ccc2c(C(=O)CCl)c(C)[nH]c2c1.
What is the InChIKey of 2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone?
The InChIKey is RLLUIXUUHFNSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-7-3-4-9-10(5-7)14-8(2)12(9)11(15)6-13/h3-5,14H,6H2,1-2H3.
What are the key properties of 2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone?
2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone has a molecular weight of 221.69 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 937679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).