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

IUPACtert-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
SMILESCC(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
InChIInChI=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)
InChIKeyRMNGVKSGRWTLJB-UHFFFAOYSA-N
MW1710.66 g/mol
LogP13.73
Rot. Bonds22

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 Nametert-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 CID160544084
Molecular FormulaC85H91N5O33
Molecular Weight1710.66 g/mol
Exact Mass1709.56
IUPAC Nametert-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
SMILESCC(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
InChIInChI=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)
InChIKeyRMNGVKSGRWTLJB-UHFFFAOYSA-N
XLogP13.73
TPSA541.02 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds22
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001710.66
LogP ≤ 513.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 158350868
methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate
CID 15505469
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
CID 167467790
1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate
CID 159823279
4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 160738142
tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate
CID 14551693
2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
CID 167467608
CID 167467608
tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate
CID 57481619
2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
CID 150335551
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123

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).