3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine

C13H15BrN2 — CID 79323810

IUPAC3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)C(=Cc1c[nH]c2ncccc12)CBr
InChIInChI=1S/C13H15BrN2/c1-9(2)10(7-14)6-11-8-16-13-12(11)4-3-5-15-13/h3-6,8-9H,7H2,1-2H3,(H,15,16)
InChIKeyHCLUVIRHAVIXDF-UHFFFAOYSA-N
MW279.18 g/mol
LogP4.00
Rot. Bonds3

About 3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine

3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 79323810) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID79323810
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)C(=Cc1c[nH]c2ncccc12)CBr
InChIInChI=1S/C13H15BrN2/c1-9(2)10(7-14)6-11-8-16-13-12(11)4-3-5-15-13/h3-6,8-9H,7H2,1-2H3,(H,15,16)
InChIKeyHCLUVIRHAVIXDF-UHFFFAOYSA-N
XLogP4.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426
N-methyl-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377006
N-propyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)butan-1-amine
CID 79330340
[(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate
CID 167169159
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166512978
ethane;1H-pyrrolo[2,3-b]pyridin-3-amine
CID 142426313
2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69374897
2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69376729
3-[(Z)-but-2-enyl]-1H-pyrrolo[2,3-b]pyridine
CID 142204589
ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
CID 91517846

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine (CID 79323810) is 3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine is CC(C)C(=Cc1c[nH]c2ncccc12)CBr.
What is the InChIKey of 3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HCLUVIRHAVIXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-9(2)10(7-14)6-11-8-16-13-12(11)4-3-5-15-13/h3-6,8-9H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine?
3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 279.18 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 79323810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).