tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate

C13H13N3O2 — CID 71743190

IUPACtert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccc(C#N)nc21
InChIInChI=1S/C13H13N3O2/c1-13(2,3)18-12(17)16-7-6-9-4-5-10(8-14)15-11(9)16/h4-7H,1-3H3
InChIKeyMCQXNMBDBCEVIP-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.69
Rot. Bonds

About tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 71743190) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID71743190
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Nametert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccc(C#N)nc21
InChIInChI=1S/C13H13N3O2/c1-13(2,3)18-12(17)16-7-6-9-4-5-10(8-14)15-11(9)16/h4-7H,1-3H3
InChIKeyMCQXNMBDBCEVIP-UHFFFAOYSA-N
XLogP2.69
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 164556166
tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate
CID 163275997
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 16654571
tert-butyl 5-aminopyrrolo[2,3-b]pyridine-1-carboxylate
CID 152563693
tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate
CID 141144090
tert-butyl 5-cyanoisoindole-2-carboxylate
CID 66726851
tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate
CID 58298320
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate (CID 71743190) is tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2ccc(C#N)nc21.
What is the InChIKey of tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is MCQXNMBDBCEVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-13(2,3)18-12(17)16-7-6-9-4-5-10(8-14)15-11(9)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 243.27 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 71743190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).