(2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C48H67N3O20S3 — CID 129182034

About (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 129182034) has the molecular formula C48H67N3O20S3 and a molecular weight of 1102.27 g/mol. Its IUPAC name is (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 129182034
• Molecular Formula: C48H67N3O20S3
• Molecular Weight: 1102.27 g/mol
• Exact Mass: 1101.35
• IUPAC Name: (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CCN(CCCS(=O)(=O)O)c1ccc2c(c1)OCC=C2/C=C/C=C1/N(CCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C48H67N3O20S3/c1-3-49(18-6-34-73(58,59)60)38-9-11-40-37(15-21-70-43(40)35-38)7-4-8-44-48(2,17-5-33-72(55,56)57)41-36-39(74(61,62)63)10-12-42(41)50(44)19-22-65-24-26-67-28-30-69-32-31-68-29-27-66-25-23-64-20-16-47(54)71-51-45(52)13-14-46(51)53/h4,7-12,15,35-36H,3,5-6,13-14,16-34H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b7-4+,44-8+
• InChIKey: NKVGESUDDVIOFM-BRWDITGYSA-N
• XLogP: 3.80
• TPSA: 297.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.27
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 129182034) is (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is CCN(CCCS(=O)(=O)O)c1ccc2c(c1)OCC=C2/C=C/C=C1/N(CCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O.

What is the InChIKey of (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is NKVGESUDDVIOFM-BRWDITGYSA-N. The full InChI is InChI=1S/C48H67N3O20S3/c1-3-49(18-6-34-73(58,59)60)38-9-11-40-37(15-21-70-43(40)35-38)7-4-8-44-48(2,17-5-33-72(55,56)57)41-36-39(74(61,62)63)10-12-42(41)50(44)19-22-65-24-26-67-28-30-69-32-31-68-29-27-66-25-23-64-20-16-47(54)71-51-45(52)13-14-46(51)53/h4,7-12,15,35-36H,3,5-6,13-14,16-34H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b7-4+,44-8+.

What are the key properties of (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1102.27 g/mol, XLogP of 3.80, 35 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(E)-3-[7-[ethyl(3-sulfopropyl)amino]-2H-chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 129182034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).