N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide

C41H44N6O3S — CID 135003143

About N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide

N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 135003143) has the molecular formula C41H44N6O3S and a molecular weight of 700.91 g/mol. Its IUPAC name is N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide
• PubChem CID: 135003143
• Molecular Formula: C41H44N6O3S
• Molecular Weight: 700.91 g/mol
• Exact Mass: 700.32
• IUPAC Name: N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(C)/C=C/[C@]2(c3cccc4c3N[C@@H]3C4[C@H]([C@@]45CCN(C)[C@@H]4Nc4ccccc45)CN3C)C(=O)N(C)c3ccccc32)cc1
• InChI: InChI=1S/C41H44N6O3S/c1-26-17-19-27(20-18-26)51(49,50)46(4)24-22-41(30-13-7-9-16-34(30)47(5)39(41)48)31-14-10-11-28-35-32(25-45(3)37(35)43-36(28)31)40-21-23-44(2)38(40)42-33-15-8-6-12-29(33)40/h6-20,22,24,32,35,37-38,42-43H,21,23,25H2,1-5H3/b24-22+/t32-,35?,37+,38+,40+,41+/m1/s1
• InChIKey: OOHPBSQACNPEST-SBIGMGCZSA-N
• XLogP: 5.51
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.91
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?

The IUPAC name of N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide (CID 135003143) is N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide.

What is the SMILES notation for N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?

The canonical SMILES for N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)/C=C/[C@]2(c3cccc4c3N[C@@H]3C4[C@H]([C@@]45CCN(C)[C@@H]4Nc4ccccc45)CN3C)C(=O)N(C)c3ccccc32)cc1.

What is the InChIKey of N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?

The InChIKey is OOHPBSQACNPEST-SBIGMGCZSA-N. The full InChI is InChI=1S/C41H44N6O3S/c1-26-17-19-27(20-18-26)51(49,50)46(4)24-22-41(30-13-7-9-16-34(30)47(5)39(41)48)31-14-10-11-28-35-32(25-45(3)37(35)43-36(28)31)40-21-23-44(2)38(40)42-33-15-8-6-12-29(33)40/h6-20,22,24,32,35,37-38,42-43H,21,23,25H2,1-5H3/b24-22+/t32-,35?,37+,38+,40+,41+/m1/s1.

What are the key properties of N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?

N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 700.91 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-2-[(3R)-3-[(1R,3aS)-1-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-5-yl]-1-methyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 135003143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).