1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate

C17H22BrN3O4 — CID 154645958

IUPAC1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(CN(C)C(=O)OC(C)(C)C)OC(=O)n1ccc2ncc(Br)cc21
InChIInChI=1S/C17H22BrN3O4/c1-11(10-20(5)15(22)25-17(2,3)4)24-16(23)21-7-6-13-14(21)8-12(18)9-19-13/h6-9,11H,10H2,1-5H3
InChIKeyQJNMVTJZFAMAHN-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.04
Rot. Bonds3

About 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate

1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 154645958) has the molecular formula C17H22BrN3O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID154645958
Molecular FormulaC17H22BrN3O4
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC Name1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(CN(C)C(=O)OC(C)(C)C)OC(=O)n1ccc2ncc(Br)cc21
InChIInChI=1S/C17H22BrN3O4/c1-11(10-20(5)15(22)25-17(2,3)4)24-16(23)21-7-6-13-14(21)8-12(18)9-19-13/h6-9,11H,10H2,1-5H3
InChIKeyQJNMVTJZFAMAHN-UHFFFAOYSA-N
XLogP4.04
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate (CID 154645958) is 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate is CC(CN(C)C(=O)OC(C)(C)C)OC(=O)n1ccc2ncc(Br)cc21.
What is the InChIKey of 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is QJNMVTJZFAMAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O4/c1-11(10-20(5)15(22)25-17(2,3)4)24-16(23)21-7-6-13-14(21)8-12(18)9-19-13/h6-9,11H,10H2,1-5H3.
What are the key properties of 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate?
1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 412.28 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 154645958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).