2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C41H53N3O18S4 — CID 118892047

About 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid

2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 118892047) has the molecular formula C41H53N3O18S4 and a molecular weight of 1004.15 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 118892047
• Molecular Formula: C41H53N3O18S4
• Molecular Weight: 1004.15 g/mol
• Exact Mass: 1003.22
• IUPAC Name: 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CC1(CCCS(=O)(=O)O)/C(=C\C=C\C=C\C2(C)N(CCO)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)N(CCOCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C41H53N3O18S4/c1-39(17-7-25-63(49,50)51)31-27-29(65(55,56)57)10-12-33(31)42(21-24-61-23-16-38(48)62-44-36(46)14-15-37(44)47)35(39)9-5-4-6-19-41(3)40(2,18-8-26-64(52,53)54)32-28-30(66(58,59)60)11-13-34(32)43(41)20-22-45/h4-6,9-13,19,27-28,45H,7-8,14-18,20-26H2,1-3H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b5-4+,19-6+,35-9+
• InChIKey: ROYNTDUPDWYWPO-JETGADFFSA-N
• XLogP: 3.13
• TPSA: 317.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.15
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 118892047) is 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid is CC1(CCCS(=O)(=O)O)/C(=C\C=C\C=C\C2(C)N(CCO)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)N(CCOCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is ROYNTDUPDWYWPO-JETGADFFSA-N. The full InChI is InChI=1S/C41H53N3O18S4/c1-39(17-7-25-63(49,50)51)31-27-29(65(55,56)57)10-12-33(31)42(21-24-61-23-16-38(48)62-44-36(46)14-15-37(44)47)35(39)9-5-4-6-19-41(3)40(2,18-8-26-64(52,53)54)32-28-30(66(58,59)60)11-13-34(32)43(41)20-22-45/h4-6,9-13,19,27-28,45H,7-8,14-18,20-26H2,1-3H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b5-4+,19-6+,35-9+.

What are the key properties of 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1004.15 g/mol, XLogP of 3.13, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1-(2-hydroxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 118892047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).