tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate

C17H21BrN2O2 — CID 155195168

IUPACtert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC2CCC2)c2cnc(Br)cc21
InChIInChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-10-12(7-11-5-4-6-11)13-9-19-15(18)8-14(13)20/h8-11H,4-7H2,1-3H3
InChIKeyXZZIBPLUWGZTDQ-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.92
Rot. Bonds2

About tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 155195168) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID155195168
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Nametert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC2CCC2)c2cnc(Br)cc21
InChIInChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-10-12(7-11-5-4-6-11)13-9-19-15(18)8-14(13)20/h8-11H,4-7H2,1-3H3
InChIKeyXZZIBPLUWGZTDQ-UHFFFAOYSA-N
XLogP4.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate (CID 155195168) is tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(CC2CCC2)c2cnc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is XZZIBPLUWGZTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-10-12(7-11-5-4-6-11)13-9-19-15(18)8-14(13)20/h8-11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 365.27 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 155195168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).