ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate

C12H12BrNO2 — CID 616662

IUPACethyl 5-bromo-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1C
InChIInChI=1S/C12H12BrNO2/c1-3-16-12(15)11-7(2)9-6-8(13)4-5-10(9)14-11/h4-6,14H,3H2,1-2H3
InChIKeyGOXWQFATJUZNBR-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.42
Rot. Bonds2

About ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate

ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate (PubChem CID 616662) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-methyl-1H-indole-2-carboxylate
PubChem CID616662
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Nameethyl 5-bromo-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1C
InChIInChI=1S/C12H12BrNO2/c1-3-16-12(15)11-7(2)9-6-8(13)4-5-10(9)14-11/h4-6,14H,3H2,1-2H3
InChIKeyGOXWQFATJUZNBR-UHFFFAOYSA-N
XLogP3.42
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate (CID 616662) is ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Br)cc2c1C.
What is the InChIKey of ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate?
The InChIKey is GOXWQFATJUZNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-16-12(15)11-7(2)9-6-8(13)4-5-10(9)14-11/h4-6,14H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate?
ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate has a molecular weight of 282.14 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 616662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).