ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate

C13H14BrNO2 — CID 12858866

IUPACethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C)cc(Br)cc2c1C
InChIInChI=1S/C13H14BrNO2/c1-4-17-13(16)12-8(3)10-6-9(14)5-7(2)11(10)15-12/h5-6,15H,4H2,1-3H3
InChIKeyNIOQUHRCFVVYII-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.72
Rot. Bonds2

About ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate

ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate (PubChem CID 12858866) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate
PubChem CID12858866
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C)cc(Br)cc2c1C
InChIInChI=1S/C13H14BrNO2/c1-4-17-13(16)12-8(3)10-6-9(14)5-7(2)11(10)15-12/h5-6,15H,4H2,1-3H3
InChIKeyNIOQUHRCFVVYII-UHFFFAOYSA-N
XLogP3.72
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.72
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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Related Compounds

ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate
CID 5133000
ethyl 8-methoxy-3,5,7-trimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 150300794
ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate
CID 14905464
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate
CID 4023028
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate
CID 3366220
ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate
CID 141419828
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278355
ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
CID 115072795
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate (CID 12858866) is ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(C)cc(Br)cc2c1C.
What is the InChIKey of ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate?
The InChIKey is NIOQUHRCFVVYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-4-17-13(16)12-8(3)10-6-9(14)5-7(2)11(10)15-12/h5-6,15H,4H2,1-3H3.
What are the key properties of ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate?
ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate is sourced from PubChem (CID 12858866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).