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

C26H21N3O6 — CID 154925376

IUPAC2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid
SMILESCOc1cccc(-c2nc(-c3cn(CC(=O)O)c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)c1
InChIInChI=1S/C26H21N3O6/c1-14-10-20(30)24(33)25(35-14)23-22(15-6-5-7-16(11-15)34-2)27-26(28-23)18-12-29(13-21(31)32)19-9-4-3-8-17(18)19/h3-12,33H,13H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyHWTINTXQFYMUJP-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.43
Rot. Bonds6

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

2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid (PubChem CID 154925376) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid
PubChem CID154925376
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Name2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid
SMILESCOc1cccc(-c2nc(-c3cn(CC(=O)O)c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)c1
InChIInChI=1S/C26H21N3O6/c1-14-10-20(30)24(33)25(35-14)23-22(15-6-5-7-16(11-15)34-2)27-26(28-23)18-12-29(13-21(31)32)19-9-4-3-8-17(18)19/h3-12,33H,13H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyHWTINTXQFYMUJP-UHFFFAOYSA-N
XLogP4.43
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-1H-imidazol-2-yl]benzoic acid
CID 135638731
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925407
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925357
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
2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 134716948
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
2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925386
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-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925301
4,5-bis(3-methoxyphenyl)-2-(2-phenylphenyl)-1H-imidazole
CID 151753479
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid?
The IUPAC name of 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) is 2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid is COc1cccc(-c2nc(-c3cn(CC(=O)O)c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)c1.
What is the InChIKey of 2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid?
The InChIKey is HWTINTXQFYMUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6/c1-14-10-20(30)24(33)25(35-14)23-22(15-6-5-7-16(11-15)34-2)27-26(28-23)18-12-29(13-21(31)32)19-9-4-3-8-17(18)19/h3-12,33H,13H2,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid?
2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid has a molecular weight of 471.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 154925376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).