2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid

C19H19N3O6S5 — CID 22942743

About 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid

2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid (PubChem CID 22942743) has the molecular formula C19H19N3O6S5 and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid
• PubChem CID: 22942743
• Molecular Formula: C19H19N3O6S5
• Molecular Weight: 545.71 g/mol
• Exact Mass: 544.99
• IUPAC Name: 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid
• SMILES: O=S(=O)(O)c1ccc2[nH]c(SCCSCCSc3nc4ccc(S(=O)(=O)O)cc4[nH]3)cc2c1
• InChI: InChI=1S/C19H19N3O6S5/c23-32(24,25)13-1-3-15-12(9-13)10-18(20-15)30-7-5-29-6-8-31-19-21-16-4-2-14(33(26,27)28)11-17(16)22-19/h1-4,9-11,20H,5-8H2,(H,21,22)(H,23,24,25)(H,26,27,28)
• InChIKey: SNUNQPOAZPJTAC-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 153.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid?

The IUPAC name of 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid (CID 22942743) is 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid.

What is the SMILES notation for 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid?

The canonical SMILES for 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid is O=S(=O)(O)c1ccc2[nH]c(SCCSCCSc3nc4ccc(S(=O)(=O)O)cc4[nH]3)cc2c1.

What is the InChIKey of 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid?

The InChIKey is SNUNQPOAZPJTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S5/c23-32(24,25)13-1-3-15-12(9-13)10-18(20-15)30-7-5-29-6-8-31-19-21-16-4-2-14(33(26,27)28)11-17(16)22-19/h1-4,9-11,20H,5-8H2,(H,21,22)(H,23,24,25)(H,26,27,28).

What are the key properties of 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid?

2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid has a molecular weight of 545.71 g/mol, XLogP of 4.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(5-sulfo-1H-indol-2-yl)sulfanyl]ethylsulfanyl]ethylsulfanyl]-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 22942743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).