2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C42H50N3O20S4+ — CID 123872808

About 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 123872808) has the molecular formula C42H50N3O20S4+ and a molecular weight of 1045.13 g/mol. Its IUPAC name is 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 123872808
• Molecular Formula: C42H50N3O20S4+
• Molecular Weight: 1045.13 g/mol
• Exact Mass: 1044.19
• IUPAC Name: 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: COCCN1C(=CC2=C(O)C(=CC3=[N+](CCOCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)C2=O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C42H49N3O20S4/c1-41(13-4-20-66(51,52)53)30-22-26(68(57,58)59)6-8-32(30)43(15-18-63-3)34(41)24-28-39(49)29(40(28)50)25-35-42(2,14-5-21-67(54,55)56)31-23-27(69(60,61)62)7-9-33(31)44(35)16-19-64-17-12-38(48)65-45-36(46)10-11-37(45)47/h6-9,22-25H,4-5,10-21H2,1-3H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p+1
• InChIKey: CDXINUQYHKNEKN-UHFFFAOYSA-O
• XLogP: 2.52
• TPSA: 343.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.13
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 123872808) is 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is COCCN1C(=CC2=C(O)C(=CC3=[N+](CCOCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)C2=O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is CDXINUQYHKNEKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H49N3O20S4/c1-41(13-4-20-66(51,52)53)30-22-26(68(57,58)59)6-8-32(30)43(15-18-63-3)34(41)24-28-39(49)29(40(28)50)25-35-42(2,14-5-21-67(54,55)56)31-23-27(69(60,61)62)7-9-33(31)44(35)16-19-64-17-12-38(48)65-45-36(46)10-11-37(45)47/h6-9,22-25H,4-5,10-21H2,1-3H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p+1.

What are the key properties of 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1045.13 g/mol, XLogP of 2.52, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 123872808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).