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

C13H12BrN3O — CID 112534037

IUPAC(2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)n1c(Br)cc2c1CCNC2
InChIInChI=1S/C13H12BrN3O/c14-12-7-10-8-16-6-3-11(10)17(12)13(18)9-1-4-15-5-2-9/h1-2,4-5,7,16H,3,6,8H2
InChIKeyDCXUQCMEBPUEEE-UHFFFAOYSA-N
MW306.16 g/mol
LogP1.98
Rot. Bonds1

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

(2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone (PubChem CID 112534037) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is (2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone.

Molecular Properties

Compound Name(2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone
PubChem CID112534037
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name(2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)n1c(Br)cc2c1CCNC2
InChIInChI=1S/C13H12BrN3O/c14-12-7-10-8-16-6-3-11(10)17(12)13(18)9-1-4-15-5-2-9/h1-2,4-5,7,16H,3,6,8H2
InChIKeyDCXUQCMEBPUEEE-UHFFFAOYSA-N
XLogP1.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone?
The IUPAC name of (2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone (CID 112534037) is (2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone.
What is the SMILES notation for (2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone?
The canonical SMILES for (2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone is O=C(c1ccncc1)n1c(Br)cc2c1CCNC2.
What is the InChIKey of (2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone?
The InChIKey is DCXUQCMEBPUEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-12-7-10-8-16-6-3-11(10)17(12)13(18)9-1-4-15-5-2-9/h1-2,4-5,7,16H,3,6,8H2.
What are the key properties of (2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone?
(2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone has a molecular weight of 306.16 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)-pyridin-4-ylmethanone is sourced from PubChem (CID 112534037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).