methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate

C12H10BrN3O2 — CID 171820325

IUPACmethyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCn1cc(C#N)c2c(Br)cc(C(=O)OC)nc21
InChIInChI=1S/C12H10BrN3O2/c1-3-16-6-7(5-14)10-8(13)4-9(12(17)18-2)15-11(10)16/h4,6H,3H2,1-2H3
InChIKeyDKTISUTZIDNBGB-UHFFFAOYSA-N
MW308.14 g/mol
LogP2.48
Rot. Bonds2

About methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate

methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 171820325) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.14 g/mol. Its IUPAC name is methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID171820325
Molecular FormulaC12H10BrN3O2
Molecular Weight308.14 g/mol
Exact Mass307.00
IUPAC Namemethyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCn1cc(C#N)c2c(Br)cc(C(=O)OC)nc21
InChIInChI=1S/C12H10BrN3O2/c1-3-16-6-7(5-14)10-8(13)4-9(12(17)18-2)15-11(10)16/h4,6H,3H2,1-2H3
InChIKeyDKTISUTZIDNBGB-UHFFFAOYSA-N
XLogP2.48
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-1-ethyl-4-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide
CID 171820047
methyl 3-chloro-4-cyano-1-ethylpyrrole-2-carboxylate
CID 172593346
methyl 5-amino-3-cyano-1-ethyl-4-(5-hydroxy-6-methylcyclohexa-1,5-dien-1-yl)pyrrolo[2,3-b]pyridine-6-carboxylate
CID 171820196
methyl 6-bromo-4-cyanopyridine-2-carboxylate
CID 131070771
methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate
CID 91673045
methyl 5-bromo-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate
CID 171820201
methyl 2-cyano-1-methylimidazole-4-carboxylate
CID 117272797
4-bromo-1-ethylindole-3-carbonitrile
CID 83785299
methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133097018
methyl 2-amino-4-chloro-7-ethylpyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87576664
diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate
CID 11036225
methyl 6-amino-4-cyano-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133096930

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate (CID 171820325) is methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate is CCn1cc(C#N)c2c(Br)cc(C(=O)OC)nc21.
What is the InChIKey of methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is DKTISUTZIDNBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c1-3-16-6-7(5-14)10-8(13)4-9(12(17)18-2)15-11(10)16/h4,6H,3H2,1-2H3.
What are the key properties of methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate?
methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 308.14 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-cyano-1-ethylpyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 171820325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).