3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate

C144H128N10O24S2 — CID 173111356

About 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate

3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate (PubChem CID 173111356) has the molecular formula C144H128N10O24S2 and a molecular weight of 2446.79 g/mol. Its IUPAC name is 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
• PubChem CID: 173111356
• Molecular Formula: C144H128N10O24S2
• Molecular Weight: 2446.79 g/mol
• Exact Mass: 2444.85
• IUPAC Name: 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
• SMILES: CCOC(=O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccc(OC(=O)CCc5c(/C=C6\C(=O)Nc7ccc(-c8ccc(OC)c(OC)c8)cc76)[nH]c6c5C(=O)CCC6)cc4)ccc32)[nH]c2c1C(=O)CCC2.CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(-c4cc5ccccc5s4)cc32)[nH]c2c1C(=O)CCC2.CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(-c4ccc(OC)c(OC)c4)cc32)[nH]c2c1C(=O)CCC2.O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(-c4cc5ccccc5s4)cc32)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C56H50N4O10.C30H30N2O6.C30H26N2O4S.C28H22N2O4S/c1-4-69-51(63)23-19-36-45(57-42-7-5-9-47(61)53(36)42)28-39-35-18-13-32(26-44(35)60-55(39)65)30-11-16-34(17-12-30)70-52(64)24-20-37-46(58-43-8-6-10-48(62)54(37)43)29-40-38-25-31(14-21-41(38)59-56(40)66)33-15-22-49(67-2)50(27-33)68-3;1-4-38-28(34)13-10-19-24(31-23-6-5-7-25(33)29(19)23)16-21-20-14-17(8-11-22(20)32-30(21)35)18-9-12-26(36-2)27(15-18)37-3;1-2-36-28(34)13-11-19-24(31-23-7-5-8-25(33)29(19)23)16-21-20-14-18(10-12-22(20)32-30(21)35)27-15-17-6-3-4-9-26(17)37-27;31-23-6-3-5-21-27(23)17(9-11-26(32)33)22(29-21)14-19-18-12-16(8-10-20(18)30-28(19)34)25-13-15-4-1-2-7-24(15)35-25/h11-18,21-22,25-29,57-58H,4-10,19-20,23-24H2,1-3H3,(H,59,66)(H,60,65);8-9,11-12,14-16,31H,4-7,10,13H2,1-3H3,(H,32,35);3-4,6,9-10,12,14-16,31H,2,5,7-8,11,13H2,1H3,(H,32,35);1-2,4,7-8,10,12-14,29H,3,5-6,9,11H2,(H,30,34)(H,32,33)/b39-28-,40-29-;2*21-16-;19-14-
• InChIKey: BRJWRPXPROBBKR-BJXSOQMGSA-N
• XLogP: 27.29
• TPSA: 489.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2446.79
LogP ≤ 5	27.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?

The IUPAC name of 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate (CID 173111356) is 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate.

What is the SMILES notation for 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?

The canonical SMILES for 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate is CCOC(=O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccc(OC(=O)CCc5c(/C=C6\C(=O)Nc7ccc(-c8ccc(OC)c(OC)c8)cc76)[nH]c6c5C(=O)CCC6)cc4)ccc32)[nH]c2c1C(=O)CCC2.CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(-c4cc5ccccc5s4)cc32)[nH]c2c1C(=O)CCC2.CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(-c4ccc(OC)c(OC)c4)cc32)[nH]c2c1C(=O)CCC2.O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(-c4cc5ccccc5s4)cc32)[nH]c2c1C(=O)CCC2.

What is the InChIKey of 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?

The InChIKey is BRJWRPXPROBBKR-BJXSOQMGSA-N. The full InChI is InChI=1S/C56H50N4O10.C30H30N2O6.C30H26N2O4S.C28H22N2O4S/c1-4-69-51(63)23-19-36-45(57-42-7-5-9-47(61)53(36)42)28-39-35-18-13-32(26-44(35)60-55(39)65)30-11-16-34(17-12-30)70-52(64)24-20-37-46(58-43-8-6-10-48(62)54(37)43)29-40-38-25-31(14-21-41(38)59-56(40)66)33-15-22-49(67-2)50(27-33)68-3;1-4-38-28(34)13-10-19-24(31-23-6-5-7-25(33)29(19)23)16-21-20-14-17(8-11-22(20)32-30(21)35)18-9-12-26(36-2)27(15-18)37-3;1-2-36-28(34)13-11-19-24(31-23-7-5-8-25(33)29(19)23)16-21-20-14-18(10-12-22(20)32-30(21)35)27-15-17-6-3-4-9-26(17)37-27;31-23-6-3-5-21-27(23)17(9-11-26(32)33)22(29-21)14-19-18-12-16(8-10-20(18)30-28(19)34)25-13-15-4-1-2-7-24(15)35-25/h11-18,21-22,25-29,57-58H,4-10,19-20,23-24H2,1-3H3,(H,59,66)(H,60,65);8-9,11-12,14-16,31H,4-7,10,13H2,1-3H3,(H,32,35);3-4,6,9-10,12,14-16,31H,2,5,7-8,11,13H2,1H3,(H,32,35);1-2,4,7-8,10,12-14,29H,3,5-6,9,11H2,(H,30,34)(H,32,33)/b39-28-,40-29-;2*21-16-;19-14-.

What are the key properties of 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?

3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate has a molecular weight of 2446.79 g/mol, XLogP of 27.29, 33 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid;ethyl 3-[2-[(Z)-[5-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate is sourced from PubChem (CID 173111356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).