tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate

C12H14BrN3O2 — CID 59341159

IUPACtert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc2[nH]cc(Br)c12
InChIInChI=1S/C12H14BrN3O2/c1-12(2,3)18-11(17)16-10-9-7(13)6-15-8(9)4-5-14-10/h4-6,15H,1-3H3,(H,14,16,17)
InChIKeyKBZWPUKARUSUSH-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.67
Rot. Bonds1

About tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate

tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate (PubChem CID 59341159) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate
PubChem CID59341159
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Nametert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc2[nH]cc(Br)c12
InChIInChI=1S/C12H14BrN3O2/c1-12(2,3)18-11(17)16-10-9-7(13)6-15-8(9)4-5-14-10/h4-6,15H,1-3H3,(H,14,16,17)
InChIKeyKBZWPUKARUSUSH-UHFFFAOYSA-N
XLogP3.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate (CID 59341159) is tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate is CC(C)(C)OC(=O)Nc1nccc2[nH]cc(Br)c12.
What is the InChIKey of tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate?
The InChIKey is KBZWPUKARUSUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-12(2,3)18-11(17)16-10-9-7(13)6-15-8(9)4-5-14-10/h4-6,15H,1-3H3,(H,14,16,17).
What are the key properties of tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate?
tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate has a molecular weight of 312.17 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-1H-pyrrolo[3,2-c]pyridin-4-yl)carbamate is sourced from PubChem (CID 59341159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).