2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

C25H22N4O4S — CID 4131000

About 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 4131000) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
• PubChem CID: 4131000
• Molecular Formula: C25H22N4O4S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.14
• IUPAC Name: 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
• SMILES: COc1ccccc1-n1c(SCC(=O)N2c3ccccc3CC2C)nc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C25H22N4O4S/c1-16-13-17-7-3-4-8-20(17)27(16)24(30)15-34-25-26-19-14-18(29(31)32)11-12-21(19)28(25)22-9-5-6-10-23(22)33-2/h3-12,14,16H,13,15H2,1-2H3
• InChIKey: CBEBUHOWXQUQKF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 90.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?

The IUPAC name of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 4131000) is 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

What is the SMILES notation for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?

The canonical SMILES for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is COc1ccccc1-n1c(SCC(=O)N2c3ccccc3CC2C)nc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?

The InChIKey is CBEBUHOWXQUQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-16-13-17-7-3-4-8-20(17)27(16)24(30)15-34-25-26-19-14-18(29(31)32)11-12-21(19)28(25)22-9-5-6-10-23(22)33-2/h3-12,14,16H,13,15H2,1-2H3.

What are the key properties of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?

2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 474.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 4131000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).