2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide

C72H74Br2N6O7S2 — CID 159304634

About 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide

2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide (PubChem CID 159304634) has the molecular formula C72H74Br2N6O7S2 and a molecular weight of 1359.36 g/mol. Its IUPAC name is 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide.

Molecular Properties

• Compound Name: 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide
• PubChem CID: 159304634
• Molecular Formula: C72H74Br2N6O7S2
• Molecular Weight: 1359.36 g/mol
• Exact Mass: 1356.34
• IUPAC Name: 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide
• SMILES: CC[N+]1=C(/C=C2\SCC(=O)N2CC(=O)O)C(C)(C)c2ccccc21.CC[N+]1=C(/C=c2\s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccccc3)c(=O)n2CC(=O)O)C(C)(C)c2ccccc21.O=Cc1ccc2c(c1)C1CCCC1N2c1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C36H35N3O3S.C18H20N2O3S.C18H17NO.2BrH/c1-4-37-30-15-9-8-14-27(30)36(2,3)32(37)21-33-38(22-34(40)41)35(42)31(43-33)20-23-17-18-29-26(19-23)25-13-10-16-28(25)39(29)24-11-6-5-7-12-24;1-4-19-13-8-6-5-7-12(13)18(2,3)14(19)9-16-20(10-17(22)23)15(21)11-24-16;20-12-13-9-10-18-16(11-13)15-7-4-8-17(15)19(18)14-5-2-1-3-6-14;;/h5-9,11-12,14-15,17-21,25,28H,4,10,13,16,22H2,1-3H3;5-9H,4,10-11H2,1-3H3;1-3,5-6,9-12,15,17H,4,7-8H2;2*1H/b31-20+
• InChIKey: FQKZVEVXECRHBY-HATDGACHSA-N
• XLogP: 6.37
• TPSA: 146.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.36
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide?

The IUPAC name of 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide (CID 159304634) is 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide.

What is the SMILES notation for 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide?

The canonical SMILES for 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide is CC[N+]1=C(/C=C2\SCC(=O)N2CC(=O)O)C(C)(C)c2ccccc21.CC[N+]1=C(/C=c2\s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccccc3)c(=O)n2CC(=O)O)C(C)(C)c2ccccc21.O=Cc1ccc2c(c1)C1CCCC1N2c1ccccc1.[Br-].[Br-].

What is the InChIKey of 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide?

The InChIKey is FQKZVEVXECRHBY-HATDGACHSA-N. The full InChI is InChI=1S/C36H35N3O3S.C18H20N2O3S.C18H17NO.2BrH/c1-4-37-30-15-9-8-14-27(30)36(2,3)32(37)21-33-38(22-34(40)41)35(42)31(43-33)20-23-17-18-29-26(19-23)25-13-10-16-28(25)39(29)24-11-6-5-7-12-24;1-4-19-13-8-6-5-7-12(13)18(2,3)14(19)9-16-20(10-17(22)23)15(21)11-24-16;20-12-13-9-10-18-16(11-13)15-7-4-8-17(15)19(18)14-5-2-1-3-6-14;;/h5-9,11-12,14-15,17-21,25,28H,4,10,13,16,22H2,1-3H3;5-9H,4,10-11H2,1-3H3;1-3,5-6,9-12,15,17H,4,7-8H2;2*1H/b31-20+;;;;.

What are the key properties of 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide?

2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide has a molecular weight of 1359.36 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5E)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z)-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde;dibromide is sourced from PubChem (CID 159304634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).