4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine

C27H25BrN4O — CID 58138236

IUPAC4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine
SMILESCOc1ccc(C(Cc2ccc(Br)cc2)c2cn(Cc3ccc4[nH]ccc4c3)c(N)n2)cc1
InChIInChI=1S/C27H25BrN4O/c1-33-23-9-5-20(6-10-23)24(15-18-2-7-22(28)8-3-18)26-17-32(27(29)31-26)16-19-4-11-25-21(14-19)12-13-30-25/h2-14,17,24,30H,15-16H2,1H3,(H2,29,31)
InChIKeyXCETYDXXKRYWPD-UHFFFAOYSA-N
MW501.43 g/mol
LogP6.14
Rot. Bonds7

About 4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine

4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine (PubChem CID 58138236) has the molecular formula C27H25BrN4O and a molecular weight of 501.43 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine
PubChem CID58138236
Molecular FormulaC27H25BrN4O
Molecular Weight501.43 g/mol
Exact Mass500.12
IUPAC Name4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine
SMILESCOc1ccc(C(Cc2ccc(Br)cc2)c2cn(Cc3ccc4[nH]ccc4c3)c(N)n2)cc1
InChIInChI=1S/C27H25BrN4O/c1-33-23-9-5-20(6-10-23)24(15-18-2-7-22(28)8-3-18)26-17-32(27(29)31-26)16-19-4-11-25-21(14-19)12-13-30-25/h2-14,17,24,30H,15-16H2,1H3,(H2,29,31)
InChIKeyXCETYDXXKRYWPD-UHFFFAOYSA-N
XLogP6.14
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine?
The IUPAC name of 4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine (CID 58138236) is 4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine.
What is the SMILES notation for 4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine?
The canonical SMILES for 4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine is COc1ccc(C(Cc2ccc(Br)cc2)c2cn(Cc3ccc4[nH]ccc4c3)c(N)n2)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine?
The InChIKey is XCETYDXXKRYWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O/c1-33-23-9-5-20(6-10-23)24(15-18-2-7-22(28)8-3-18)26-17-32(27(29)31-26)16-19-4-11-25-21(14-19)12-13-30-25/h2-14,17,24,30H,15-16H2,1H3,(H2,29,31).
What are the key properties of 4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine?
4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine has a molecular weight of 501.43 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-1-(4-methoxyphenyl)ethyl]-1-(1H-indol-5-ylmethyl)imidazol-2-amine is sourced from PubChem (CID 58138236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).