1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate

C106H92N4O21 — CID 91574911

About 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate

1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 91574911) has the molecular formula C106H92N4O21 and a molecular weight of 1757.91 g/mol. Its IUPAC name is 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

• Compound Name: 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate
• PubChem CID: 91574911
• Molecular Formula: C106H92N4O21
• Molecular Weight: 1757.91 g/mol
• Exact Mass: 1756.63
• IUPAC Name: 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate
• SMILES: CC(=O)c1cn(Cc2ccccc2)c2ccc(COOC(c3ccccc3)c3ccccc3)cc12.COC(=O)C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(C(O)O)cc12.COC(=O)C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(COOC(c3ccccc3)c3ccccc3)cc12.O=C(O)C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(C(O)O)cc12
• InChI: InChI=1S/C34H29NO6.C31H27NO3.C21H19NO6.C20H17NO6/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;1-23(33)29-21-32(20-24-11-5-2-6-12-24)30-18-17-25(19-28(29)30)22-34-35-31(26-13-7-3-8-14-26)27-15-9-4-10-16-27;1-28-21(27)19(24)10-18(23)16-12-22(11-13-5-3-2-4-6-13)17-8-7-14(20(25)26)9-15(16)17;22-17(9-18(23)20(26)27)15-11-21(10-12-4-2-1-3-5-12)16-7-6-13(19(24)25)8-14(15)16/h2-20,22,33,36H,21,23H2,1H3;2-19,21,31H,20,22H2,1H3;2-10,12,20,23,25-26H,11H2,1H3;1-9,11,19,22,24-25H,10H2,(H,26,27)
• InChIKey: RKAHEBKBDLJLHO-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 356.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1757.91
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate?

The IUPAC name of 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate (CID 91574911) is 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate.

What is the SMILES notation for 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate?

The canonical SMILES for 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate is CC(=O)c1cn(Cc2ccccc2)c2ccc(COOC(c3ccccc3)c3ccccc3)cc12.COC(=O)C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(C(O)O)cc12.COC(=O)C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(COOC(c3ccccc3)c3ccccc3)cc12.O=C(O)C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(C(O)O)cc12.

What is the InChIKey of 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate?

The InChIKey is RKAHEBKBDLJLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO6.C31H27NO3.C21H19NO6.C20H17NO6/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;1-23(33)29-21-32(20-24-11-5-2-6-12-24)30-18-17-25(19-28(29)30)22-34-35-31(26-13-7-3-8-14-26)27-15-9-4-10-16-27;1-28-21(27)19(24)10-18(23)16-12-22(11-13-5-3-2-4-6-13)17-8-7-14(20(25)26)9-15(16)17;22-17(9-18(23)20(26)27)15-11-21(10-12-4-2-1-3-5-12)16-7-6-13(19(24)25)8-14(15)16/h2-20,22,33,36H,21,23H2,1H3;2-19,21,31H,20,22H2,1H3;2-10,12,20,23,25-26H,11H2,1H3;1-9,11,19,22,24-25H,10H2,(H,26,27).

What are the key properties of 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate?

1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 1757.91 g/mol, XLogP of 18.24, 32 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 91574911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).