N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide

C54H54N6O3S — CID 23650440

IUPACN-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)/C=C/[C@@]2(c3cccc4c3N[C@H]3N(C)CC[C@@]43[C@@]34CCN(C)[C@@H]3N(Cc3ccccc3)c3ccccc34)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C54H54N6O3S/c1-38-26-28-41(29-27-38)64(62,63)58(4)35-30-52(42-20-11-13-24-46(42)60(51(52)61)37-40-18-9-6-10-19-40)44-22-15-23-45-48(44)55-49-53(45,31-33-56(49)2)54-32-34-57(3)50(54)59(36-39-16-7-5-8-17-39)47-25-14-12-21-43(47)54/h5-30,35,49-50,55H,31-34,36-37H2,1-4H3/b35-30+/t49-,50+,52+,53+,54+/m0/s1
InChIKeyHYOWPCMEXYYUSV-PRZKQIHSSA-N
MW867.13 g/mol
LogP8.61
Rot. Bonds10

About N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide

N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 23650440) has the molecular formula C54H54N6O3S and a molecular weight of 867.13 g/mol. Its IUPAC name is N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID23650440
Molecular FormulaC54H54N6O3S
Molecular Weight867.13 g/mol
Exact Mass866.40
IUPAC NameN-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)/C=C/[C@@]2(c3cccc4c3N[C@H]3N(C)CC[C@@]43[C@@]34CCN(C)[C@@H]3N(Cc3ccccc3)c3ccccc34)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C54H54N6O3S/c1-38-26-28-41(29-27-38)64(62,63)58(4)35-30-52(42-20-11-13-24-46(42)60(51(52)61)37-40-18-9-6-10-19-40)44-22-15-23-45-48(44)55-49-53(45,31-33-56(49)2)54-32-34-57(3)50(54)59(36-39-16-7-5-8-17-39)47-25-14-12-21-43(47)54/h5-30,35,49-50,55H,31-34,36-37H2,1-4H3/b35-30+/t49-,50+,52+,53+,54+/m0/s1
InChIKeyHYOWPCMEXYYUSV-PRZKQIHSSA-N
XLogP8.61
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.13
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide with MolForge

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Related Compounds

(1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 23640943
N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bR)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide
CID 16154557
(1R,4S,7S,9S)-16-(benzenesulfonyl)-9-[(1R,4S,7S,9S)-16-(benzenesulfonyl)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 24808792
tert-butyl N-[2-[(3S)-3-[(3aS,8bS)-8b-[(3aS,8bR)-3-methyl-4-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-2-oxo-1-prop-2-enylindol-3-yl]ethyl]-N-methylcarbamate
CID 56642375
methyl (3aR,8aR)-8-benzyl-3a-((S)-3-(2-(methylamino)-2-oxoethyl)-2-oxo-7-((3aR,3'aR,3''aR,8aR,8'aR,8''aR)-1,1',1''-trimethyl-2,2',2''-trioxo-2,2',2'',3,3',3'',8,8a,8',8'a,8'',8''a-dodecahydro-1H,1'H-[3a,7':3'a,7''-terpyrrolo[2,3-b]indol]-3''a(1''H)-yl)indolin-3-yl)-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indole-1(2H)-carboxylate
CID 129011112
methyl (3aS,8aS)-8-benzyl-3a-((R)-3-(2-(methylamino)-2-oxoethyl)-2-oxo-7-((3aR,3'aR,3''aR,8aR,8'aR,8''aR)-1,1',1''-trimethyl-2,2',2''-trioxo-2,2',2'',3,3',3'',8,8a,8',8'a,8'',8''a-dodecahydro-1H,1'H-[3a,7':3'a,7''-terpyrrolo[2,3-b]indol]-3''a(1''H)-yl)indolin-3-yl)-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indole-1(2H)-carboxylate
CID 129011114
methyl (3aR,8aR)-8-benzyl-3a-((S)-7-((3aR,3'aS,8aR,8'aS)-1,1'-dimethyl-2,2'-dioxo-2,2',3,3',8,8a,8',8'a-octahydro-1H-[3a,7'-bipyrrolo[2,3-b]indol]-3'a(1'H)-yl)-3-(2-(methylamino)-2-oxoethyl)-2-oxoindolin-3-yl)-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indole-1(2H)-carboxylate
CID 129011121
methyl (3aS,8aS)-8-benzyl-3a-((R)-7-((3aR,3'aR,8aR,8'aR)-1,1'-dimethyl-2,2'-dioxo-2,2',3,3',8,8a,8',8'a-octahydro-1H-[3a,7'-bipyrrolo[2,3-b]indol]-3'a(1'H)-yl)-3-(2-(methylamino)-2-oxoethyl)-2-oxoindolin-3-yl)-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indole-1(2H)-carboxylate
CID 129011127
methyl (3aS,8aS)-8-benzyl-3a-((R)-7-((3aR,3'aS,8aR,8'aS)-1,1'-dimethyl-2,2'-dioxo-2,2',3,3',8,8a,8',8'a-octahydro-1H-[3a,7'-bipyrrolo[2,3-b]indol]-3'a(1'H)-yl)-3-(2-(methylamino)-2-oxoethyl)-2-oxoindolin-3-yl)-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indole-1(2H)-carboxylate
CID 129011130
2-((R)-3-((3aR,3'aS,8aR,8'aS)-1,1'-dimethyl-2,2'-dioxo-2,2',3,3',8,8a,8',8'a-octahydro-1H-[3a,7'-bipyrrolo[2,3-b]indol]-3'a(1'H)-yl)-7-((3aR,8aR)-1-methyl-2-oxo-2,3,8,8a-tetrahydropyrrolo[2,3-b]indol-3a(1H)-yl)-2-oxoindolin-3-yl)-N-methylacetamide
CID 129011144
N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide
CID 134933602
N-[(E)-2-[(3S)-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 135003142

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide (CID 23650440) is N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)/C=C/[C@@]2(c3cccc4c3N[C@H]3N(C)CC[C@@]43[C@@]34CCN(C)[C@@H]3N(Cc3ccccc3)c3ccccc34)C(=O)N(Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is HYOWPCMEXYYUSV-PRZKQIHSSA-N. The full InChI is InChI=1S/C54H54N6O3S/c1-38-26-28-41(29-27-38)64(62,63)58(4)35-30-52(42-20-11-13-24-46(42)60(51(52)61)37-40-18-9-6-10-19-40)44-22-15-23-45-48(44)55-49-53(45,31-33-56(49)2)54-32-34-57(3)50(54)59(36-39-16-7-5-8-17-39)47-25-14-12-21-43(47)54/h5-30,35,49-50,55H,31-34,36-37H2,1-4H3/b35-30+/t49-,50+,52+,53+,54+/m0/s1.
What are the key properties of N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?
N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 867.13 g/mol, XLogP of 8.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[(3S)-3-[(3aS,8bS)-8b-[(3aR,8bS)-4-benzyl-3-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 23650440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).