3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid

C34H35N3O12S2 — CID 173135361

About 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid

3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid (PubChem CID 173135361) has the molecular formula C34H35N3O12S2 and a molecular weight of 741.80 g/mol. Its IUPAC name is 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid
• PubChem CID: 173135361
• Molecular Formula: C34H35N3O12S2
• Molecular Weight: 741.80 g/mol
• Exact Mass: 741.17
• IUPAC Name: 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=CC=C2C(=O)c3ccccc3S2(=O)=O)N(CCCS(=O)(=O)O)c2ccc(NCC(=O)COCC(=O)ON3C(=O)CCC3=O)cc21
• InChI: InChI=1S/C34H35N3O12S2/c1-34(2)25-18-22(35-19-23(38)20-48-21-32(41)49-37-30(39)14-15-31(37)40)12-13-26(25)36(16-7-17-50(43,44)45)29(34)11-6-5-10-28-33(42)24-8-3-4-9-27(24)51(28,46)47/h3-6,8-13,18,35H,7,14-17,19-21H2,1-2H3,(H,43,44,45)
• InChIKey: DIAGXHVMNZOOJB-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 210.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.80
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid (CID 173135361) is 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid is CC1(C)C(=CC=CC=C2C(=O)c3ccccc3S2(=O)=O)N(CCCS(=O)(=O)O)c2ccc(NCC(=O)COCC(=O)ON3C(=O)CCC3=O)cc21.

What is the InChIKey of 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid?

The InChIKey is DIAGXHVMNZOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O12S2/c1-34(2)25-18-22(35-19-23(38)20-48-21-32(41)49-37-30(39)14-15-31(37)40)12-13-26(25)36(16-7-17-50(43,44)45)29(34)11-6-5-10-28-33(42)24-8-3-4-9-27(24)51(28,46)47/h3-6,8-13,18,35H,7,14-17,19-21H2,1-2H3,(H,43,44,45).

What are the key properties of 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid?

3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid has a molecular weight of 741.80 g/mol, XLogP of 2.66, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 173135361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).