3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid

C25H19N3O7 — CID 154925480

IUPAC3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid
SMILESCOc1cc(-c2nc(-c3c[nH]c4cc(C(=O)O)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C25H19N3O7/c1-11-7-18(30)22(31)23(35-11)21-20(12-4-6-17(29)19(9-12)34-2)27-24(28-21)15-10-26-16-8-13(25(32)33)3-5-14(15)16/h3-10,26,29,31H,1-2H3,(H,27,28)(H,32,33)
InChIKeyHXWLMUUEOKXYAU-UHFFFAOYSA-N
MW473.44 g/mol
LogP4.27
Rot. Bonds5

About 3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid

3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid (PubChem CID 154925480) has the molecular formula C25H19N3O7 and a molecular weight of 473.44 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid
PubChem CID154925480
Molecular FormulaC25H19N3O7
Molecular Weight473.44 g/mol
Exact Mass473.12
IUPAC Name3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid
SMILESCOc1cc(-c2nc(-c3c[nH]c4cc(C(=O)O)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C25H19N3O7/c1-11-7-18(30)22(31)23(35-11)21-20(12-4-6-17(29)19(9-12)34-2)27-24(28-21)15-10-26-16-8-13(25(32)33)3-5-14(15)16/h3-10,26,29,31H,1-2H3,(H,27,28)(H,32,33)
InChIKeyHXWLMUUEOKXYAU-UHFFFAOYSA-N
XLogP4.27
TPSA161.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(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-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
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-[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
2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid
CID 154925376

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid?
The IUPAC name of 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) is 3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid is COc1cc(-c2nc(-c3c[nH]c4cc(C(=O)O)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of 3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid?
The InChIKey is HXWLMUUEOKXYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O7/c1-11-7-18(30)22(31)23(35-11)21-20(12-4-6-17(29)19(9-12)34-2)27-24(28-21)15-10-26-16-8-13(25(32)33)3-5-14(15)16/h3-10,26,29,31H,1-2H3,(H,27,28)(H,32,33).
What are the key properties of 3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid?
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid has a molecular weight of 473.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 154925480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).