2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide

C43H42Br2ClN4O6S2+ — CID 58332517

About 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide

2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide (PubChem CID 58332517) has the molecular formula C43H42Br2ClN4O6S2+ and a molecular weight of 970.23 g/mol. Its IUPAC name is 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide.

Molecular Properties

• Compound Name: 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide
• PubChem CID: 58332517
• Molecular Formula: C43H42Br2ClN4O6S2+
• Molecular Weight: 970.23 g/mol
• Exact Mass: 967.06
• IUPAC Name: 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CC(=O)NS(C)(=O)=O)c4ccc5cc(Br)ccc5c4C3(C)C)CC2)=[N+](CC(=O)NS(C)(=O)=O)c2ccc3cc(Br)ccc3c21
• InChI: InChI=1S/C43H41Br2ClN4O6S2/c1-42(2)35(49(23-37(51)47-57(5,53)54)33-17-9-27-21-29(44)13-15-31(27)39(33)42)19-11-25-7-8-26(41(25)46)12-20-36-43(3,4)40-32-16-14-30(45)22-28(32)10-18-34(40)50(36)24-38(52)48-58(6,55)56/h9-22H,7-8,23-24H2,1-6H3,(H-,47,48,51,52)/p+1
• InChIKey: QIOCHROUHQGZOF-UHFFFAOYSA-O
• XLogP: 8.50
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.23
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide?

The IUPAC name of 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide (CID 58332517) is 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide.

What is the SMILES notation for 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide?

The canonical SMILES for 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CC(=O)NS(C)(=O)=O)c4ccc5cc(Br)ccc5c4C3(C)C)CC2)=[N+](CC(=O)NS(C)(=O)=O)c2ccc3cc(Br)ccc3c21.

What is the InChIKey of 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide?

The InChIKey is QIOCHROUHQGZOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H41Br2ClN4O6S2/c1-42(2)35(49(23-37(51)47-57(5,53)54)33-17-9-27-21-29(44)13-15-31(27)39(33)42)19-11-25-7-8-26(41(25)46)12-20-36-43(3,4)40-32-16-14-30(45)22-28(32)10-18-34(40)50(36)24-38(52)48-58(6,55)56/h9-22H,7-8,23-24H2,1-6H3,(H-,47,48,51,52)/p+1.

What are the key properties of 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide?

2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide has a molecular weight of 970.23 g/mol, XLogP of 8.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-[7-bromo-3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 58332517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).