3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C18H12BrN5O4 — CID 159053645

IUPAC3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c2ncccc2c1Br.N#Cc1c(C(=O)O)[nH]c2ncccc12
InChIInChI=1S/C9H7BrN2O2.C9H5N3O2/c1-14-9(13)7-6(10)5-3-2-4-11-8(5)12-7;10-4-6-5-2-1-3-11-8(5)12-7(6)9(13)14/h2-4H,1H3,(H,11,12);1-3H,(H,11,12)(H,13,14)
InChIKeyJXOYMODDTORFSB-UHFFFAOYSA-N
MW442.23 g/mol
LogP3.24
Rot. Bonds2

About 3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 159053645) has the molecular formula C18H12BrN5O4 and a molecular weight of 442.23 g/mol. Its IUPAC name is 3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID159053645
Molecular FormulaC18H12BrN5O4
Molecular Weight442.23 g/mol
Exact Mass441.01
IUPAC Name3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c2ncccc2c1Br.N#Cc1c(C(=O)O)[nH]c2ncccc12
InChIInChI=1S/C9H7BrN2O2.C9H5N3O2/c1-14-9(13)7-6(10)5-3-2-4-11-8(5)12-7;10-4-6-5-2-1-3-11-8(5)12-7(6)9(13)14/h2-4H,1H3,(H,11,12);1-3H,(H,11,12)(H,13,14)
InChIKeyJXOYMODDTORFSB-UHFFFAOYSA-N
XLogP3.24
TPSA144.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 84681730
methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate
CID 71476111
methyl 8-hydroxy-5-sulfanylidene-6H-1,6-naphthyridine-7-carboxylate
CID 142807728
3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carbaldehyde;methoxyethane
CID 177187823
methyl 2-chloro-3-cyano-1H-indole-7-carboxylate
CID 56605259
methyl 5-oxo-10H-benzo[b][1,8]naphthyridine-9-carboxylate
CID 10244019
methyl 3-bromo-2-cyanopyridine-4-carboxylate
CID 131187881
4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carboxylic acid
CID 68580005
2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 84672243
methyl 2-amino-3-cyano-1H-indole-7-carboxylate
CID 156876787
3-bromo-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine
CID 91100432
methyl 5-cyano-1H-imidazole-2-carboxylate
CID 55253764

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 159053645) is 3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for 3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for 3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1[nH]c2ncccc2c1Br.N#Cc1c(C(=O)O)[nH]c2ncccc12.
What is the InChIKey of 3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is JXOYMODDTORFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2.C9H5N3O2/c1-14-9(13)7-6(10)5-3-2-4-11-8(5)12-7;10-4-6-5-2-1-3-11-8(5)12-7(6)9(13)14/h2-4H,1H3,(H,11,12);1-3H,(H,11,12)(H,13,14).
What are the key properties of 3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 442.23 g/mol, XLogP of 3.24, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 159053645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).