methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate

C34H29NO6 — CID 74062198

IUPACmethyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(COOC(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C34H29NO6/c1-39-34(38)32(37)20-31(36)29-22-35(21-24-11-5-2-6-12-24)30-18-17-25(19-28(29)30)23-40-41-33(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,22,33,36H,21,23H2,1H3
InChIKeyJSEYCEZSKCSVGF-UHFFFAOYSA-N
MW547.61 g/mol
LogP6.57
Rot. Bonds11

About methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate

methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 74062198) has the molecular formula C34H29NO6 and a molecular weight of 547.61 g/mol. Its IUPAC name is methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID74062198
Molecular FormulaC34H29NO6
Molecular Weight547.61 g/mol
Exact Mass547.20
IUPAC Namemethyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(COOC(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C34H29NO6/c1-39-34(38)32(37)20-31(36)29-22-35(21-24-11-5-2-6-12-24)30-18-17-25(19-28(29)30)23-40-41-33(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,22,33,36H,21,23H2,1H3
InChIKeyJSEYCEZSKCSVGF-UHFFFAOYSA-N
XLogP6.57
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate
CID 58914576
4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one
CID 74062179
3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate
CID 158113541
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
CID 134944904
(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 86302459
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
CID 17245071
2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid
CID 19796681
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one
CID 59977476

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate (CID 74062198) is methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(COOC(c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is JSEYCEZSKCSVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO6/c1-39-34(38)32(37)20-31(36)29-22-35(21-24-11-5-2-6-12-24)30-18-17-25(19-28(29)30)23-40-41-33(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,22,33,36H,21,23H2,1H3.
What are the key properties of methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate?
methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 547.61 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 74062198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).