2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C43H57N3O15S4 — CID 163729947

About 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 163729947) has the molecular formula C43H57N3O15S4 and a molecular weight of 984.20 g/mol. Its IUPAC name is 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 163729947
• Molecular Formula: C43H57N3O15S4
• Molecular Weight: 984.20 g/mol
• Exact Mass: 983.27
• IUPAC Name: 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CC(=CC1=Nc2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O)C=C1N(C(C)(C)CCOC(C)(C)CCC(=O)ON2C(=O)CCC2=O)c2ccc(SO)cc2C1(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C43H57N3O15S4/c1-28(24-35-42(6,17-8-22-63(51,52)53)31-27-30(65(57,58)59)11-12-33(31)44-35)25-36-43(7,18-9-23-64(54,55)56)32-26-29(62-50)10-13-34(32)45(36)40(2,3)20-21-60-41(4,5)19-16-39(49)61-46-37(47)14-15-38(46)48/h10-13,24-27,50H,8-9,14-23H2,1-7H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)
• InChIKey: RISWWMHIGZEORV-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 271.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.20
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 163729947) is 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is CC(=CC1=Nc2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O)C=C1N(C(C)(C)CCOC(C)(C)CCC(=O)ON2C(=O)CCC2=O)c2ccc(SO)cc2C1(C)CCCS(=O)(=O)O.

What is the InChIKey of 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is RISWWMHIGZEORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N3O15S4/c1-28(24-35-42(6,17-8-22-63(51,52)53)31-27-30(65(57,58)59)11-12-33(31)44-35)25-36-43(7,18-9-23-64(54,55)56)32-26-29(62-50)10-13-34(32)45(36)40(2,3)20-21-60-41(4,5)19-16-39(49)61-46-37(47)14-15-38(46)48/h10-13,24-27,50H,8-9,14-23H2,1-7H3,(H,51,52,53)(H,54,55,56)(H,57,58,59).

What are the key properties of 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 984.20 g/mol, XLogP of 7.14, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 163729947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).