4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate

C161H184N8O33S — CID 157450912

About 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate

4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate (PubChem CID 157450912) has the molecular formula C161H184N8O33S and a molecular weight of 2791.33 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate
• PubChem CID: 157450912
• Molecular Formula: C161H184N8O33S
• Molecular Weight: 2791.33 g/mol
• Exact Mass: 2789.27
• IUPAC Name: 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate
• SMILES: CCC(C)(C)C(=O)OCC(COC(=O)c1ccc2c(c1)C(O)=C(c1nc3ccc(C(C)C)cc3cc1O)C2=O)OC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCCn1c(C)c(C2=C([O-])C(=C3C(C)=[N+](CC(=O)O)c4ccccc43)C2=O)c2ccccc21.CCN(CCCOC(=O)C(C)(C)CC)c1ccc(C2C(O)C(c3cc(OC)c(OC)c(OC)c3)C2O)c(O)c1.CCN(CCOC(=O)C(C)(C)CC)c1ccc(C2=C([O-])C(=Cc3sc4ccccc4[n+]3CC)C2=O)cc1.CCn1c(C)c(C2=C([O-])C(=C3C(C)=[N+](CCCOC(=O)C(C)(C)CC)c4ccccc43)C2=O)c2ccccc21
• InChI: InChI=1S/C35H37NO11.C33H34N2O6.C33H36N2O4.C30H34N2O4S.C30H43NO8/c1-6-35(4,5)34(44)46-17-22(47-28(40)12-11-27(38)39)16-45-33(43)20-7-9-23-24(14-20)32(42)29(31(23)41)30-26(37)15-21-13-19(18(2)3)8-10-25(21)36-30;1-6-33(4,5)32(40)41-17-11-16-34-19(2)26(21-12-7-9-14-23(21)34)28-30(38)29(31(28)39)27-20(3)35(18-25(36)37)24-15-10-8-13-22(24)27;1-7-33(5,6)32(38)39-19-13-18-35-21(4)27(23-15-10-12-17-25(23)35)29-30(36)28(31(29)37)26-20(3)34(8-2)24-16-11-9-14-22(24)26;1-6-30(4,5)29(35)36-18-17-31(7-2)21-15-13-20(14-16-21)26-27(33)22(28(26)34)19-25-32(8-3)23-11-9-10-12-24(23)37-25;1-8-30(3,4)29(35)39-14-10-13-31(9-2)19-11-12-20(21(32)17-19)25-26(33)24(27(25)34)18-15-22(36-5)28(38-7)23(16-18)37-6/h7-10,13-15,18,22,37,42H,6,11-12,16-17H2,1-5H3,(H,38,39);7-10,12-15H,6,11,16-18H2,1-5H3,(H-,36,37,38,39);9-12,14-17H,7-8,13,18-19H2,1-6H3;9-16,19H,6-8,17-18H2,1-5H3;11-12,15-17,24-27,32-34H,8-10,13-14H2,1-7H3
• InChIKey: AWDWTSIIVKAXEZ-UHFFFAOYSA-N
• XLogP: 24.76
• TPSA: 564.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 53
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2791.33
LogP ≤ 5	24.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate?

The IUPAC name of 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate (CID 157450912) is 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate.

What is the SMILES notation for 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate?

The canonical SMILES for 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate is CCC(C)(C)C(=O)OCC(COC(=O)c1ccc2c(c1)C(O)=C(c1nc3ccc(C(C)C)cc3cc1O)C2=O)OC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCCn1c(C)c(C2=C([O-])C(=C3C(C)=[N+](CC(=O)O)c4ccccc43)C2=O)c2ccccc21.CCN(CCCOC(=O)C(C)(C)CC)c1ccc(C2C(O)C(c3cc(OC)c(OC)c(OC)c3)C2O)c(O)c1.CCN(CCOC(=O)C(C)(C)CC)c1ccc(C2=C([O-])C(=Cc3sc4ccccc4[n+]3CC)C2=O)cc1.CCn1c(C)c(C2=C([O-])C(=C3C(C)=[N+](CCCOC(=O)C(C)(C)CC)c4ccccc43)C2=O)c2ccccc21.

What is the InChIKey of 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate?

The InChIKey is AWDWTSIIVKAXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO11.C33H34N2O6.C33H36N2O4.C30H34N2O4S.C30H43NO8/c1-6-35(4,5)34(44)46-17-22(47-28(40)12-11-27(38)39)16-45-33(43)20-7-9-23-24(14-20)32(42)29(31(23)41)30-26(37)15-21-13-19(18(2)3)8-10-25(21)36-30;1-6-33(4,5)32(40)41-17-11-16-34-19(2)26(21-12-7-9-14-23(21)34)28-30(38)29(31(28)39)27-20(3)35(18-25(36)37)24-15-10-8-13-22(24)27;1-7-33(5,6)32(38)39-19-13-18-35-21(4)27(23-15-10-12-17-25(23)35)29-30(36)28(31(29)37)26-20(3)34(8-2)24-16-11-9-14-22(24)26;1-6-30(4,5)29(35)36-18-17-31(7-2)21-15-13-20(14-16-21)26-27(33)22(28(26)34)19-25-32(8-3)23-11-9-10-12-24(23)37-25;1-8-30(3,4)29(35)39-14-10-13-31(9-2)19-11-12-20(21(32)17-19)25-26(33)24(27(25)34)18-15-22(36-5)28(38-7)23(16-18)37-6/h7-10,13-15,18,22,37,42H,6,11-12,16-17H2,1-5H3,(H,38,39);7-10,12-15H,6,11,16-18H2,1-5H3,(H-,36,37,38,39);9-12,14-17H,7-8,13,18-19H2,1-6H3;9-16,19H,6-8,17-18H2,1-5H3;11-12,15-17,24-27,32-34H,8-10,13-14H2,1-7H3.

What are the key properties of 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate?

4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate has a molecular weight of 2791.33 g/mol, XLogP of 24.76, 53 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 157450912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).