1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one

C12H18BrN3O — CID 112533930

IUPAC1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CCc2[nH]c(Br)cc2C1
InChIInChI=1S/C12H18BrN3O/c1-15(2)5-4-12(17)16-6-3-10-9(8-16)7-11(13)14-10/h7,14H,3-6,8H2,1-2H3
InChIKeyGAPKXVUKHXZKOH-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.61
Rot. Bonds3

About 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one

1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one (PubChem CID 112533930) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one
PubChem CID112533930
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CCc2[nH]c(Br)cc2C1
InChIInChI=1S/C12H18BrN3O/c1-15(2)5-4-12(17)16-6-3-10-9(8-16)7-11(13)14-10/h7,14H,3-6,8H2,1-2H3
InChIKeyGAPKXVUKHXZKOH-UHFFFAOYSA-N
XLogP1.61
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one (CID 112533930) is 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one is CN(C)CCC(=O)N1CCc2[nH]c(Br)cc2C1.
What is the InChIKey of 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one?
The InChIKey is GAPKXVUKHXZKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-15(2)5-4-12(17)16-6-3-10-9(8-16)7-11(13)14-10/h7,14H,3-6,8H2,1-2H3.
What are the key properties of 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one?
1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one has a molecular weight of 300.20 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 112533930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).