1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid

C43H54N4O14S2 — CID 175582095

About 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid (PubChem CID 175582095) has the molecular formula C43H54N4O14S2 and a molecular weight of 915.05 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid
• PubChem CID: 175582095
• Molecular Formula: C43H54N4O14S2
• Molecular Weight: 915.05 g/mol
• Exact Mass: 914.31
• IUPAC Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid
• SMILES: CC1(C)c2cc(S(=O)(=O)O)ccc2N(CCCCCC(=O)ON2C(=O)CCC2=O)C1C=CCC1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc2C1(C)C
• InChI: InChI=1S/C43H54N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-12,16-19,26-27,34-35H,5-10,13-15,20-25H2,1-4H3,(H,54,55,56)(H,57,58,59)
• InChIKey: RWJGNTJXEVEZCX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 242.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.05
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid (CID 175582095) is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid is CC1(C)c2cc(S(=O)(=O)O)ccc2N(CCCCCC(=O)ON2C(=O)CCC2=O)C1C=CCC1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc2C1(C)C.

What is the InChIKey of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid?

The InChIKey is RWJGNTJXEVEZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-12,16-19,26-27,34-35H,5-10,13-15,20-25H2,1-4H3,(H,54,55,56)(H,57,58,59).

What are the key properties of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid?

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid has a molecular weight of 915.05 g/mol, XLogP of 5.09, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid is sourced from PubChem (CID 175582095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).