[5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

C48H55N7O3 — CID 123333486

About [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

[5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 123333486) has the molecular formula C48H55N7O3 and a molecular weight of 778.01 g/mol. Its IUPAC name is [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 123333486
• Molecular Formula: C48H55N7O3
• Molecular Weight: 778.01 g/mol
• Exact Mass: 777.44
• IUPAC Name: [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
• SMILES: Cc1ccc2c(c1)c1c(n2CC(O)c2cccnc2)CC2CC(Cc3ccc4c(c3)c3c(n4CC(C)(O)c4ccc(C(=O)N5CCCC5)nc4)CCN(C)C3)CN2C1
• InChI: InChI=1S/C48H55N7O3/c1-31-8-12-42-37(19-31)40-28-53-26-33(21-36(53)23-45(40)54(42)29-46(56)34-7-6-15-49-24-34)20-32-9-13-43-38(22-32)39-27-51(3)18-14-44(39)55(43)30-48(2,58)35-10-11-41(50-25-35)47(57)52-16-4-5-17-52/h6-13,15,19,22,24-25,33,36,46,56,58H,4-5,14,16-18,20-21,23,26-30H2,1-3H3
• InChIKey: PJOJTDDLGBLHMG-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 102.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.01
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (CID 123333486) is [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone is Cc1ccc2c(c1)c1c(n2CC(O)c2cccnc2)CC2CC(Cc3ccc4c(c3)c3c(n4CC(C)(O)c4ccc(C(=O)N5CCCC5)nc4)CCN(C)C3)CN2C1.

What is the InChIKey of [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?

The InChIKey is PJOJTDDLGBLHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N7O3/c1-31-8-12-42-37(19-31)40-28-53-26-33(21-36(53)23-45(40)54(42)29-46(56)34-7-6-15-49-24-34)20-32-9-13-43-38(22-32)39-27-51(3)18-14-44(39)55(43)30-48(2,58)35-10-11-41(50-25-35)47(57)52-16-4-5-17-52/h6-13,15,19,22,24-25,33,36,46,56,58H,4-5,14,16-18,20-21,23,26-30H2,1-3H3.

What are the key properties of [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?

[5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 778.01 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-hydroxy-1-[8-[[10-(2-hydroxy-2-pyridin-3-ylethyl)-7-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propan-2-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 123333486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).