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

C27H23N3O7 — CID 154925443

IUPACmethyl 2-[3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)c2ccccc21
InChIInChI=1S/C27H23N3O7/c1-14-10-20(32)25(34)26(37-14)24-23(15-8-9-19(31)21(11-15)35-2)28-27(29-24)17-12-30(13-22(33)36-3)18-7-5-4-6-16(17)18/h4-12,31,34H,13H2,1-3H3,(H,28,29)
InChIKeyDKCYIEFANIRIDA-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.22
Rot. Bonds6

About 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

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 (PubChem CID 154925443) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]indol-1-yl]acetate
PubChem CID154925443
Molecular FormulaC27H23N3O7
Molecular Weight501.50 g/mol
Exact Mass501.15
IUPAC Namemethyl 2-[3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)c2ccccc21
InChIInChI=1S/C27H23N3O7/c1-14-10-20(32)25(34)26(37-14)24-23(15-8-9-19(31)21(11-15)35-2)28-27(29-24)17-12-30(13-22(33)36-3)18-7-5-4-6-16(17)18/h4-12,31,34H,13H2,1-3H3,(H,28,29)
InChIKeyDKCYIEFANIRIDA-UHFFFAOYSA-N
XLogP4.22
TPSA139.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[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-(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
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-methoxy-4-propan-2-yloxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925280
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-[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-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-1H-imidazol-2-yl]benzoic acid
CID 135638731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cn1cc(-c2nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is DKCYIEFANIRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O7/c1-14-10-20(32)25(34)26(37-14)24-23(15-8-9-19(31)21(11-15)35-2)28-27(29-24)17-12-30(13-22(33)36-3)18-7-5-4-6-16(17)18/h4-12,31,34H,13H2,1-3H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 501.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154925443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).