5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine

C11H13BrN2 — CID 139023960

IUPAC5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCCC(C)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C11H13BrN2/c1-3-7(2)10-6-14-11-9(10)4-8(12)5-13-11/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyXMPBMNMMJGHCGP-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.84
Rot. Bonds2

About 5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine

5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 139023960) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID139023960
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCCC(C)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C11H13BrN2/c1-3-7(2)10-6-14-11-9(10)4-8(12)5-13-11/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyXMPBMNMMJGHCGP-UHFFFAOYSA-N
XLogP3.84
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine (CID 139023960) is 5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine is CCC(C)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is XMPBMNMMJGHCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-3-7(2)10-6-14-11-9(10)4-8(12)5-13-11/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine?
5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 253.14 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 139023960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).