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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Related Compounds

6-bromo-1-propan-2-ylimidazo[4,5-c]pyridine-2-carboxylic acid
CID 90177551
2,3-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944287
6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid
CID 172862007
6-bromo-N-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-2-amine
CID 90183450
2-(5-fluoro-2-methyl-1-propan-2-ylindol-3-yl)-2-hydroxyacetic acid
CID 115072997
tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate
CID 90183375
6-bromo-N-ethyl-1-propan-2-ylimidazo[4,5-c]pyridin-2-amine
CID 90183357
2,4-dimethyl-1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 106389677
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944293
3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944291
2-(6-bromo-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl)ethynyl-trimethyl-λ4-sulfane
CID 134251245
3-(3-aminopropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944292

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).