11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide

C144H133BrN8O14S3 — CID 161086082

About 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide

11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide (PubChem CID 161086082) has the molecular formula C144H133BrN8O14S3 and a molecular weight of 2375.79 g/mol. Its IUPAC name is 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide.

Molecular Properties

• Compound Name: 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide
• PubChem CID: 161086082
• Molecular Formula: C144H133BrN8O14S3
• Molecular Weight: 2375.79 g/mol
• Exact Mass: 2372.83
• IUPAC Name: 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide
• SMILES: COc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(=CC=C(C#N)C=CC1=[N+](CCC(=O)O)c3ccc(OC)cc3C1(Cc1ccccc1)Cc1ccccc1)N2CCOC=O.N#C/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)O.O=C(O)CCCCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S.[Br-]
• InChI: InChI=1S/C58H53N3O6.C51H51N3O6S3.C35H28N2O2.BrH/c1-65-48-25-27-52-50(35-48)57(37-43-15-7-3-8-16-43,38-44-17-9-4-10-18-44)54(60(52)32-31-56(63)64)29-23-47(41-59)24-30-55-58(39-45-19-11-5-12-20-45,40-46-21-13-6-14-22-46)51-36-49(66-2)26-28-53(51)61(55)33-34-67-42-62;55-45(56)22-13-5-3-1-2-4-6-14-29-52-49(60)47(63-51(52)61)50-53(33-46(57)58)48(59)44(62-50)32-35-25-28-43-41(31-35)39-20-15-21-42(39)54(43)38-26-23-34(24-27-38)30-40(36-16-9-7-10-17-36)37-18-11-8-12-19-37;36-23-28(35(38)39)20-25-16-19-34-32(22-25)30-12-7-13-33(30)37(34)29-17-14-24(15-18-29)21-31(26-8-3-1-4-9-26)27-10-5-2-6-11-27;/h3-30,35-36,42H,31-34,37-40H2,1-2H3;7-12,16-19,23-28,30-32,39,42H,1-6,13-15,20-22,29,33H2,(H,55,56)(H,57,58);1-6,8-11,14-22,30,33H,7,12-13H2,(H,38,39);1H/b;44-32-,50-47+;28-20+
• InChIKey: HOQKRBACENDPMP-JSJFEUHNSA-N
• XLogP: 25.13
• TPSA: 296.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 44
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2375.79
LogP ≤ 5	25.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide?

The IUPAC name of 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide (CID 161086082) is 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide.

What is the SMILES notation for 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide?

The canonical SMILES for 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide is COc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(=CC=C(C#N)C=CC1=[N+](CCC(=O)O)c3ccc(OC)cc3C1(Cc1ccccc1)Cc1ccccc1)N2CCOC=O.N#C/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1)C(=O)O.O=C(O)CCCCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S.[Br-].

What is the InChIKey of 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide?

The InChIKey is HOQKRBACENDPMP-JSJFEUHNSA-N. The full InChI is InChI=1S/C58H53N3O6.C51H51N3O6S3.C35H28N2O2.BrH/c1-65-48-25-27-52-50(35-48)57(37-43-15-7-3-8-16-43,38-44-17-9-4-10-18-44)54(60(52)32-31-56(63)64)29-23-47(41-59)24-30-55-58(39-45-19-11-5-12-20-45,40-46-21-13-6-14-22-46)51-36-49(66-2)26-28-53(51)61(55)33-34-67-42-62;55-45(56)22-13-5-3-1-2-4-6-14-29-52-49(60)47(63-51(52)61)50-53(33-46(57)58)48(59)44(62-50)32-35-25-28-43-41(31-35)39-20-15-21-42(39)54(43)38-26-23-34(24-27-38)30-40(36-16-9-7-10-17-36)37-18-11-8-12-19-37;36-23-28(35(38)39)20-25-16-19-34-32(22-25)30-12-7-13-33(30)37(34)29-17-14-24(15-18-29)21-31(26-8-3-1-4-9-26)27-10-5-2-6-11-27;/h3-30,35-36,42H,31-34,37-40H2,1-2H3;7-12,16-19,23-28,30-32,39,42H,1-6,13-15,20-22,29,33H2,(H,55,56)(H,57,58);1-6,8-11,14-22,30,33H,7,12-13H2,(H,38,39);1H/b;44-32-,50-47+;28-20+;.

What are the key properties of 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide?

11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide has a molecular weight of 2375.79 g/mol, XLogP of 25.13, 44 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid;(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-formyloxyethyl)-5-methoxyindol-2-ylidene]penta-1,3-dienyl]-5-methoxyindol-1-ium-1-yl]propanoic acid;bromide is sourced from PubChem (CID 161086082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).