Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid

C₈₅H₉₁N₅O₃₃ — CID 160544084

About Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid

Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid (PubChem CID 160544084) has the molecular formula C₈₅H₉₁N₅O₃₃ and a molecular weight of 1710.66 g/mol. Its IUPAC name is tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid.

Molecular Properties

• Compound Name: Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid
• PubChem CID: 160544084
• Molecular Formula: C₈₅H₉₁N₅O₃₃
• Molecular Weight: 1710.66 g/mol
• Exact Mass: 1709.56
• IUPAC Name: tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid
• SMILES: CC(C)(C)OC(=O)n1cc(C(O)=CC(=O)C(=O)O)c2cc(O)ccc21.COCOc1ccc2c(c1)c(C(C)=O)cn2C(=O)OC(C)(C)C.COCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)O)cn2C(=O)OC(C)(C)C.COCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)OC)cn2C(=O)OC(C)(C)C.O=C(O)C(=O)C=C(O)c1c[nH]c2ccc(O)cc12
• InChI: InChI=1S/C20H23NO8.C19H21NO8.C17H17NO7.C17H21NO5.C12H9NO5/c1-20(2,3)29-19(25)21-10-14(16(22)9-17(23)18(24)27-5)13-8-12(28-11-26-4)6-7-15(13)21;1-19(2,3)28-18(25)20-9-13(15(21)8-16(22)17(23)24)12-7-11(27-10-26-4)5-6-14(12)20;1-17(2,3)25-16(24)18-8-11(13(20)7-14(21)15(22)23)10-6-9(19)4-5-12(10)18;1-11(19)14-9-18(16(20)23-17(2,3)4)15-7-6-12(8-13(14)15)22-10-21-5;14-6-1-2-9-7(3-6)8(5-13-9)10(15)4-11(16)12(17)18/h6-10,22H,11H2,1-5H3;5-9,21H,10H2,1-4H3,(H,23,24);4-8,19-20H,1-3H3,(H,22,23);6-9H,10H2,1-5H3;1-5,13-15H,(H,17,18)
• InChIKey: RMNGVKSGRWTLJB-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 541.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1710.66
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid?

The IUPAC name of Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid (CID 160544084) is tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid.

What is the SMILES notation for Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid?

The canonical SMILES for Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid is CC(C)(C)OC(=O)n1cc(C(O)=CC(=O)C(=O)O)c2cc(O)ccc21.COCOc1ccc2c(c1)c(C(C)=O)cn2C(=O)OC(C)(C)C.COCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)O)cn2C(=O)OC(C)(C)C.COCOc1ccc2c(c1)c(C(O)=CC(=O)C(=O)OC)cn2C(=O)OC(C)(C)C.O=C(O)C(=O)C=C(O)c1c[nH]c2ccc(O)cc12.

What is the InChIKey of Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid?

The InChIKey is RMNGVKSGRWTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO8.C19H21NO8.C17H17NO7.C17H21NO5.C12H9NO5/c1-20(2,3)29-19(25)21-10-14(16(22)9-17(23)18(24)27-5)13-8-12(28-11-26-4)6-7-15(13)21;1-19(2,3)28-18(25)20-9-13(15(21)8-16(22)17(23)24)12-7-11(27-10-26-4)5-6-14(12)20;1-17(2,3)25-16(24)18-8-11(13(20)7-14(21)15(22)23)10-6-9(19)4-5-12(10)18;1-11(19)14-9-18(16(20)23-17(2,3)4)15-7-6-12(8-13(14)15)22-10-21-5;14-6-1-2-9-7(3-6)8(5-13-9)10(15)4-11(16)12(17)18/h6-10,22H,11H2,1-5H3;5-9,21H,10H2,1-4H3,(H,23,24);4-8,19-20H,1-3H3,(H,22,23);6-9H,10H2,1-5H3;1-5,13-15H,(H,17,18).

What are the key properties of Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid?

Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid has a molecular weight of 1710.66 g/mol, XLogP of 13.73, 22 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid is sourced from PubChem (CID 160544084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160544084 — identifiers, structure, computed properties (public domain)

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