6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid

C12H13BrN2O2 — CID 90177565

IUPAC6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cnc(Br)cc2n1C(C)C
InChIInChI=1S/C12H13BrN2O2/c1-6(2)15-7(3)11(12(16)17)8-5-14-10(13)4-9(8)15/h4-6H,1-3H3,(H,16,17)
InChIKeyKRJKYUIRBJIKIW-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.39
Rot. Bonds2

About 6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid

6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid (PubChem CID 90177565) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid
PubChem CID90177565
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cnc(Br)cc2n1C(C)C
InChIInChI=1S/C12H13BrN2O2/c1-6(2)15-7(3)11(12(16)17)8-5-14-10(13)4-9(8)15/h4-6H,1-3H3,(H,16,17)
InChIKeyKRJKYUIRBJIKIW-UHFFFAOYSA-N
XLogP3.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid?
The IUPAC name of 6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid (CID 90177565) is 6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid is Cc1c(C(=O)O)c2cnc(Br)cc2n1C(C)C.
What is the InChIKey of 6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid?
The InChIKey is KRJKYUIRBJIKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-6(2)15-7(3)11(12(16)17)8-5-14-10(13)4-9(8)15/h4-6H,1-3H3,(H,16,17).
What are the key properties of 6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid?
6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid has a molecular weight of 297.15 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 90177565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).