methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate

C52H50N8O6 — CID 129011127

IUPACmethyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
SMILESCNC(=O)C[C@@]1([C@@]23CCN(C(=O)OC)[C@@H]2N(Cc2ccccc2)c2ccccc23)C(=O)Nc2c([C@]34CC(=O)N(C)[C@H]3Nc3c([C@]56CC(=O)N(C)[C@H]5Nc5ccccc56)cccc34)cccc21
InChIInChI=1S/C52H50N8O6/c1-53-39(61)26-52(51-24-25-59(48(65)66-4)47(51)60(29-30-14-6-5-7-15-30)38-23-11-9-17-32(38)51)36-21-13-20-35(43(36)56-46(52)64)50-28-41(63)58(3)45(50)55-42-33(18-12-19-34(42)50)49-27-40(62)57(2)44(49)54-37-22-10-8-16-31(37)49/h5-23,44-45,47,54-55H,24-29H2,1-4H3,(H,53,61)(H,56,64)/t44-,45-,47-,49-,50-,51-,52+/m1/s1
InChIKeyHVEJCZZPMCYJQO-WXEKYFBQSA-N
MW883.02 g/mol
LogP5.57
Rot. Bonds7

About methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate

methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate (PubChem CID 129011127) has the molecular formula C52H50N8O6 and a molecular weight of 883.02 g/mol. Its IUPAC name is methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
PubChem CID129011127
Molecular FormulaC52H50N8O6
Molecular Weight883.02 g/mol
Exact Mass882.39
IUPAC Namemethyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
SMILESCNC(=O)C[C@@]1([C@@]23CCN(C(=O)OC)[C@@H]2N(Cc2ccccc2)c2ccccc23)C(=O)Nc2c([C@]34CC(=O)N(C)[C@H]3Nc3c([C@]56CC(=O)N(C)[C@H]5Nc5ccccc56)cccc34)cccc21
InChIInChI=1S/C52H50N8O6/c1-53-39(61)26-52(51-24-25-59(48(65)66-4)47(51)60(29-30-14-6-5-7-15-30)38-23-11-9-17-32(38)51)36-21-13-20-35(43(36)56-46(52)64)50-28-41(63)58(3)45(50)55-42-33(18-12-19-34(42)50)49-27-40(62)57(2)44(49)54-37-22-10-8-16-31(37)49/h5-23,44-45,47,54-55H,24-29H2,1-4H3,(H,53,61)(H,56,64)/t44-,45-,47-,49-,50-,51-,52+/m1/s1
InChIKeyHVEJCZZPMCYJQO-WXEKYFBQSA-N
XLogP5.57
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.02
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate (CID 129011127) is methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate is CNC(=O)C[C@@]1([C@@]23CCN(C(=O)OC)[C@@H]2N(Cc2ccccc2)c2ccccc23)C(=O)Nc2c([C@]34CC(=O)N(C)[C@H]3Nc3c([C@]56CC(=O)N(C)[C@H]5Nc5ccccc56)cccc34)cccc21.
What is the InChIKey of methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The InChIKey is HVEJCZZPMCYJQO-WXEKYFBQSA-N. The full InChI is InChI=1S/C52H50N8O6/c1-53-39(61)26-52(51-24-25-59(48(65)66-4)47(51)60(29-30-14-6-5-7-15-30)38-23-11-9-17-32(38)51)36-21-13-20-35(43(36)56-46(52)64)50-28-41(63)58(3)45(50)55-42-33(18-12-19-34(42)50)49-27-40(62)57(2)44(49)54-37-22-10-8-16-31(37)49/h5-23,44-45,47,54-55H,24-29H2,1-4H3,(H,53,61)(H,56,64)/t44-,45-,47-,49-,50-,51-,52+/m1/s1.
What are the key properties of methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate has a molecular weight of 883.02 g/mol, XLogP of 5.57, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 129011127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).