ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate

C13H13Cl2NO2 — CID 12746855

IUPACethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate
SMILESCCOC(=O)Cc1c(C)[nH]c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C13H13Cl2NO2/c1-3-18-13(17)5-8-7(2)16-12-6-11(15)10(14)4-9(8)12/h4,6,16H,3,5H2,1-2H3
InChIKeyNHWRNTCFLBDMIB-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.89
Rot. Bonds3

About ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate

ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate (PubChem CID 12746855) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate
PubChem CID12746855
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Nameethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate
SMILESCCOC(=O)Cc1c(C)[nH]c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C13H13Cl2NO2/c1-3-18-13(17)5-8-7(2)16-12-6-11(15)10(14)4-9(8)12/h4,6,16H,3,5H2,1-2H3
InChIKeyNHWRNTCFLBDMIB-UHFFFAOYSA-N
XLogP3.89
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-chloro-1H-indole-3-acetate
CID 161268
2-(5-chloro-2-methyl-1H-indol-3-yl)acetic acid
CID 2068157
ethyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 2915792
Ethyl 2-methyl-3-indoleacetate
CID 324307
Carprofen Methyl Ester
CID 14049818
3-Indolepropionic acid, 5-chloro-2-methyl-
CID 52558
Sbb044946
CID 10774509
(4,5-Dichloro-1H-indol-3-yl)acetic acid
CID 13419486
2-(5,6-dichloro-1H-indol-3-yl)acetic acid
CID 13419487
ethyl 2-[6-chloro-2-(hydroxymethyl)-1H-indol-3-yl]acetate
CID 14859106
ethyl 2-(6-chloro-2-formyl-1H-indol-3-yl)acetate
CID 14859107
methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride
CID 20575276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate?
The IUPAC name of ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate (CID 12746855) is ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate?
The canonical SMILES for ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate is CCOC(=O)Cc1c(C)[nH]c2cc(Cl)c(Cl)cc12.
What is the InChIKey of ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate?
The InChIKey is NHWRNTCFLBDMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-3-18-13(17)5-8-7(2)16-12-6-11(15)10(14)4-9(8)12/h4,6,16H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate?
ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate has a molecular weight of 286.16 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-dichloro-2-methyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 12746855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).