(3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

C45H51N7 — CID 134962076

About (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

(3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (PubChem CID 134962076) has the molecular formula C45H51N7 and a molecular weight of 689.95 g/mol. Its IUPAC name is (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.

Molecular Properties

• Compound Name: (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
• PubChem CID: 134962076
• Molecular Formula: C45H51N7
• Molecular Weight: 689.95 g/mol
• Exact Mass: 689.42
• IUPAC Name: (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
• SMILES: CN1CC[C@]2(c3cccc4c3C[C@@H]3N(C)CC[C@]43[C@@]34CCN(C)[C@@H]3Nc3ccccc34)c3cccc([C@]45CCN(C)[C@H]4Nc4ccccc45)c3N[C@H]12
• InChI: InChI=1S/C45H51N7/c1-49-25-21-44(45-22-26-52(4)41(45)47-36-18-8-6-12-32(36)45)30-14-9-13-29(28(30)27-37(44)49)42-19-23-51(3)40(42)48-38-33(42)15-10-16-34(38)43-20-24-50(2)39(43)46-35-17-7-5-11-31(35)43/h5-18,37,39-41,46-48H,19-27H2,1-4H3/t37-,39+,40+,41-,42-,43+,44-,45+/m0/s1
• InChIKey: BUYAOKGFGGPPPI-GVBIDEKISA-N
• XLogP: 5.96
• TPSA: 49.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.95
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?

The IUPAC name of (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (CID 134962076) is (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.

What is the SMILES notation for (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?

The canonical SMILES for (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is CN1CC[C@]2(c3cccc4c3C[C@@H]3N(C)CC[C@]43[C@@]34CCN(C)[C@@H]3Nc3ccccc34)c3cccc([C@]45CCN(C)[C@H]4Nc4ccccc45)c3N[C@H]12.

What is the InChIKey of (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?

The InChIKey is BUYAOKGFGGPPPI-GVBIDEKISA-N. The full InChI is InChI=1S/C45H51N7/c1-49-25-21-44(45-22-26-52(4)41(45)47-36-18-8-6-12-32(36)45)30-14-9-13-29(28(30)27-37(44)49)42-19-23-51(3)40(42)48-38-33(42)15-10-16-34(38)43-20-24-50(2)39(43)46-35-17-7-5-11-31(35)43/h5-18,37,39-41,46-48H,19-27H2,1-4H3/t37-,39+,40+,41-,42-,43+,44-,45+/m0/s1.

What are the key properties of (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?

(3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole has a molecular weight of 689.95 g/mol, XLogP of 5.96, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8bS)-8b-[(3aS,8bR)-8b-[(3aS,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-5-yl]-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is sourced from PubChem (CID 134962076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).