2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide

C36H30N3O3S+ — CID 58729511

About 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide

2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide (PubChem CID 58729511) has the molecular formula C36H30N3O3S+ and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide
• PubChem CID: 58729511
• Molecular Formula: C36H30N3O3S+
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.20
• IUPAC Name: 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccccc1-c1c2cc/c(=[N+]3/CCc4ccccc43)cc-2oc2cc(N3CCc4ccccc43)ccc12
• InChI: InChI=1S/C36H30N3O3S/c1-37-43(40,41)35-13-7-4-10-30(35)36-28-16-14-26(38-20-18-24-8-2-5-11-31(24)38)22-33(28)42-34-23-27(15-17-29(34)36)39-21-19-25-9-3-6-12-32(25)39/h2-17,22-23,37H,18-21H2,1H3/q+1
• InChIKey: BHPKKXFTAAIHRQ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 65.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide?

The IUPAC name of 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide (CID 58729511) is 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide?

The canonical SMILES for 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1-c1c2cc/c(=[N+]3/CCc4ccccc43)cc-2oc2cc(N3CCc4ccccc43)ccc12.

What is the InChIKey of 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide?

The InChIKey is BHPKKXFTAAIHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N3O3S/c1-37-43(40,41)35-13-7-4-10-30(35)36-28-16-14-26(38-20-18-24-8-2-5-11-31(24)38)22-33(28)42-34-23-27(15-17-29(34)36)39-21-19-25-9-3-6-12-32(25)39/h2-17,22-23,37H,18-21H2,1H3/q+1.

What are the key properties of 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide?

2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide has a molecular weight of 584.72 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 58729511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).