5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene

C44H49N7 — CID 138569593

About 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene

5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene (PubChem CID 138569593) has the molecular formula C44H49N7 and a molecular weight of 675.93 g/mol. Its IUPAC name is 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene.

Molecular Properties

• Compound Name: 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
• PubChem CID: 138569593
• Molecular Formula: C44H49N7
• Molecular Weight: 675.93 g/mol
• Exact Mass: 675.40
• IUPAC Name: 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
• SMILES: CN1CCC23c4cccc([C@]56CCC[C@H]5Nc5ccccc56)c4NC1C21CCN(C)C3Nc2c1cccc2[C@]12CCN(C)[C@H]1Nc1ccccc12
• InChI: InChI=1S/C44H49N7/c1-49-24-21-42(28-12-5-7-18-34(28)46-38(42)49)30-14-9-16-32-37(30)48-40-43-22-25-50(2)39(44(32,43)23-26-51(40)3)47-36-29(13-8-15-31(36)43)41-20-10-19-35(41)45-33-17-6-4-11-27(33)41/h4-9,11-18,35,38-40,45-48H,10,19-26H2,1-3H3/t35-,38-,39?,40?,41-,42-,43?,44?/m1/s1
• InChIKey: JXQSFDOPLOTZKV-LFHMNWQZSA-N
• XLogP: 6.67
• TPSA: 57.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.93
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene?

The IUPAC name of 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene (CID 138569593) is 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene.

What is the SMILES notation for 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene?

The canonical SMILES for 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene is CN1CCC23c4cccc([C@]56CCC[C@H]5Nc5ccccc56)c4NC1C21CCN(C)C3Nc2c1cccc2[C@]12CCN(C)[C@H]1Nc1ccccc12.

What is the InChIKey of 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene?

The InChIKey is JXQSFDOPLOTZKV-LFHMNWQZSA-N. The full InChI is InChI=1S/C44H49N7/c1-49-24-21-42(28-12-5-7-18-34(28)46-38(42)49)30-14-9-16-32-37(30)48-40-43-22-25-50(2)39(44(32,43)23-26-51(40)3)47-36-29(13-8-15-31(36)43)41-20-10-19-35(41)45-33-17-6-4-11-27(33)41/h4-9,11-18,35,38-40,45-48H,10,19-26H2,1-3H3/t35-,38-,39?,40?,41-,42-,43?,44?/m1/s1.

What are the key properties of 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene?

5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene has a molecular weight of 675.93 g/mol, XLogP of 6.67, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-cyclopenta[b]indol-8b-yl]-14-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene is sourced from PubChem (CID 138569593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).