5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole

C20H18BrN3O — CID 165430319

IUPAC5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole
SMILESCOc1ccc(CCn2cncc2-c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C20H18BrN3O/c1-25-16-5-2-14(3-6-16)8-9-24-13-22-12-20(24)18-11-23-19-7-4-15(21)10-17(18)19/h2-7,10-13,23H,8-9H2,1H3
InChIKeyPTXPEPYRGLQYES-UHFFFAOYSA-N
MW396.29 g/mol
LogP5.05
Rot. Bonds5

About 5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole

5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole (PubChem CID 165430319) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is 5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole
PubChem CID165430319
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole
SMILESCOc1ccc(CCn2cncc2-c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C20H18BrN3O/c1-25-16-5-2-14(3-6-16)8-9-24-13-22-12-20(24)18-11-23-19-7-4-15(21)10-17(18)19/h2-7,10-13,23H,8-9H2,1H3
InChIKeyPTXPEPYRGLQYES-UHFFFAOYSA-N
XLogP5.05
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.29
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole?
The IUPAC name of 5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole (CID 165430319) is 5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole?
The canonical SMILES for 5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole is COc1ccc(CCn2cncc2-c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of 5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole?
The InChIKey is PTXPEPYRGLQYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O/c1-25-16-5-2-14(3-6-16)8-9-24-13-22-12-20(24)18-11-23-19-7-4-15(21)10-17(18)19/h2-7,10-13,23H,8-9H2,1H3.
What are the key properties of 5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole?
5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole has a molecular weight of 396.29 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-[2-(4-methoxyphenyl)ethyl]imidazol-4-yl]-1H-indole is sourced from PubChem (CID 165430319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).