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

C106H92N4O17 — CID 91326015

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

4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;1-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]ethanone;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 91326015) has the molecular formula C106H92N4O17 and a molecular weight of 1693.91 g/mol. Its IUPAC name is 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;1-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]ethanone;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

• Compound Name: 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;1-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]ethanone;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate
• PubChem CID: 91326015
• Molecular Formula: C106H92N4O17
• Molecular Weight: 1693.91 g/mol
• Exact Mass: 1692.65
• IUPAC Name: 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;1-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]ethanone;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate
• SMILES: CC(=O)c1cn(Cc2ccccc2)c2ccc(CC(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(CC(c3ccccc3)c3ccccc3)cc12.O=C(O)C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(C(O)O)cc12
• InChI: InChI=1S/C34H29NO4.C31H27NO.C21H19NO6.C20H17NO6/c1-39-34(38)33(37)21-32(36)30-23-35(22-24-11-5-2-6-12-24)31-18-17-25(20-29(30)31)19-28(26-13-7-3-8-14-26)27-15-9-4-10-16-27;1-23(33)30-22-32(21-24-11-5-2-6-12-24)31-18-17-25(20-29(30)31)19-28(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/h2-18,20-21,23,28,36H,19,22H2,1H3;2-18,20,22,28H,19,21H2,1H3;2-10,12,20,23,25-26H,11H2,1H3;1-9,11,19,22,24-25H,10H2,(H,26,27)
• InChIKey: MCENBMLIDNTWLZ-UHFFFAOYSA-N
• XLogP: 18.51
• TPSA: 319.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1693.91
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

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

The IUPAC name of 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;1-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]ethanone;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate (CID 91326015) is 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;1-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]ethanone;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate.

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

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

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

The InChIKey is MCENBMLIDNTWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO4.C31H27NO.C21H19NO6.C20H17NO6/c1-39-34(38)33(37)21-32(36)30-23-35(22-24-11-5-2-6-12-24)31-18-17-25(20-29(30)31)19-28(26-13-7-3-8-14-26)27-15-9-4-10-16-27;1-23(33)30-22-32(21-24-11-5-2-6-12-24)31-18-17-25(20-29(30)31)19-28(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/h2-18,20-21,23,28,36H,19,22H2,1H3;2-18,20,22,28H,19,21H2,1H3;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 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;1-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]ethanone;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate?

4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;1-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]ethanone;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 1693.91 g/mol, XLogP of 18.51, 28 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;1-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]ethanone;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 91326015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).