2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one

C24H18BrN3O5 — CID 154925301

IUPAC2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
SMILESCOc1cc(-c2nc(-c3c[nH]c4cc(Br)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C24H18BrN3O5/c1-11-7-18(30)22(31)23(33-11)21-20(12-3-6-17(29)19(8-12)32-2)27-24(28-21)15-10-26-16-9-13(25)4-5-14(15)16/h3-10,26,29,31H,1-2H3,(H,27,28)
InChIKeyKHAVVEUMDJAHPL-UHFFFAOYSA-N
MW508.33 g/mol
LogP5.34
Rot. Bonds4

About 2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one

2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 154925301) has the molecular formula C24H18BrN3O5 and a molecular weight of 508.33 g/mol. Its IUPAC name is 2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
PubChem CID154925301
Molecular FormulaC24H18BrN3O5
Molecular Weight508.33 g/mol
Exact Mass507.04
IUPAC Name2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
SMILESCOc1cc(-c2nc(-c3c[nH]c4cc(Br)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C24H18BrN3O5/c1-11-7-18(30)22(31)23(33-11)21-20(12-3-6-17(29)19(8-12)32-2)27-24(28-21)15-10-26-16-9-13(25)4-5-14(15)16/h3-10,26,29,31H,1-2H3,(H,27,28)
InChIKeyKHAVVEUMDJAHPL-UHFFFAOYSA-N
XLogP5.34
TPSA124.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.33
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid
CID 154925480
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925407
2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925386
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-4-carboxylic acid
CID 154925328
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925357
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925280
methyl 2-[3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]indol-1-yl]acetate
CID 154925443
2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925332
2-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925273
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 154925303
2-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-1H-imidazol-2-yl]benzoic acid
CID 135638731
2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one
CID 150681279

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one (CID 154925301) is 2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one is COc1cc(-c2nc(-c3c[nH]c4cc(Br)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of 2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is KHAVVEUMDJAHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O5/c1-11-7-18(30)22(31)23(33-11)21-20(12-3-6-17(29)19(8-12)32-2)27-24(28-21)15-10-26-16-9-13(25)4-5-14(15)16/h3-10,26,29,31H,1-2H3,(H,27,28).
What are the key properties of 2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 508.33 g/mol, XLogP of 5.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 154925301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).