ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate

C14H16BrNO3 — CID 10806019

IUPACethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate
SMILESCCOC(=O)c1c(OC)c2ccccc2n1CCBr
InChIInChI=1S/C14H16BrNO3/c1-3-19-14(17)12-13(18-2)10-6-4-5-7-11(10)16(12)9-8-15/h4-7H,3,8-9H2,1-2H3
InChIKeyDGLYLSRJPBMDKE-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.22
Rot. Bonds5

About ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate

ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate (PubChem CID 10806019) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate
PubChem CID10806019
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Nameethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate
SMILESCCOC(=O)c1c(OC)c2ccccc2n1CCBr
InChIInChI=1S/C14H16BrNO3/c1-3-19-14(17)12-13(18-2)10-6-4-5-7-11(10)16(12)9-8-15/h4-7H,3,8-9H2,1-2H3
InChIKeyDGLYLSRJPBMDKE-UHFFFAOYSA-N
XLogP3.22
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
3-methoxy-1-propylindole-2-carboxylic acid
CID 154108725
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 1-bromo-3-chloroindole-2-carboxylate
CID 90912569
ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate
CID 22449897
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
3-(2-ethoxycarbonyl-3-phenylindol-1-yl)propyl-dimethylazanium chloride
CID 10500398
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate
CID 100973545
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate
CID 22449662
ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate
CID 12868769

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate?
The IUPAC name of ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate (CID 10806019) is ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate?
The canonical SMILES for ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate is CCOC(=O)c1c(OC)c2ccccc2n1CCBr.
What is the InChIKey of ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate?
The InChIKey is DGLYLSRJPBMDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-3-19-14(17)12-13(18-2)10-6-4-5-7-11(10)16(12)9-8-15/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate?
ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate is sourced from PubChem (CID 10806019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).