4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole

C13H12BrN3 — CID 116626077

IUPAC4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole
SMILESCn1cncc1Cn1ccc2c(Br)cccc21
InChIInChI=1S/C13H12BrN3/c1-16-9-15-7-10(16)8-17-6-5-11-12(14)3-2-4-13(11)17/h2-7,9H,8H2,1H3
InChIKeyPHGJXZUJUXZHER-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.19
Rot. Bonds2

About 4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole

4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole (PubChem CID 116626077) has the molecular formula C13H12BrN3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole.

Molecular Properties

Compound Name4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole
PubChem CID116626077
Molecular FormulaC13H12BrN3
Molecular Weight290.16 g/mol
Exact Mass289.02
IUPAC Name4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole
SMILESCn1cncc1Cn1ccc2c(Br)cccc21
InChIInChI=1S/C13H12BrN3/c1-16-9-15-7-10(16)8-17-6-5-11-12(14)3-2-4-13(11)17/h2-7,9H,8H2,1H3
InChIKeyPHGJXZUJUXZHER-UHFFFAOYSA-N
XLogP3.19
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole?
The IUPAC name of 4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole (CID 116626077) is 4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole.
What is the SMILES notation for 4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole?
The canonical SMILES for 4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole is Cn1cncc1Cn1ccc2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole?
The InChIKey is PHGJXZUJUXZHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3/c1-16-9-15-7-10(16)8-17-6-5-11-12(14)3-2-4-13(11)17/h2-7,9H,8H2,1H3.
What are the key properties of 4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole?
4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole has a molecular weight of 290.16 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-methylimidazol-4-yl)methyl]indole is sourced from PubChem (CID 116626077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).