tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate

C14H19BrN2O2 — CID 70980192

IUPACtert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ncc(Br)cc21
InChIInChI=1S/C14H19BrN2O2/c1-13(2,3)19-12(18)17-8-14(4,5)11-10(17)6-9(15)7-16-11/h6-7H,8H2,1-5H3
InChIKeyUGSOPAQTNLDTAN-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.88
Rot. Bonds

About tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 70980192) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID70980192
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Nametert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ncc(Br)cc21
InChIInChI=1S/C14H19BrN2O2/c1-13(2,3)19-12(18)17-8-14(4,5)11-10(17)6-9(15)7-16-11/h6-7H,8H2,1-5H3
InChIKeyUGSOPAQTNLDTAN-UHFFFAOYSA-N
XLogP3.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 70980251
tert-butyl 6-(4-fluorobenzoyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 176773623
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 70980774
tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 70980231
tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 162728712
tert-butyl 7-bromospiro[3H-pyrido[2,3-b][1,4]oxazine-2,1'-cyclopropane]-1-carboxylate
CID 167526897
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
6-chloro-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
CID 141403096
tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 89157133
tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate
CID 82490367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate (CID 70980192) is tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2ncc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is UGSOPAQTNLDTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-13(2,3)19-12(18)17-8-14(4,5)11-10(17)6-9(15)7-16-11/h6-7H,8H2,1-5H3.
What are the key properties of tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 327.22 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 70980192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).