3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol

C40H61BN4O6 — CID 176749469

About 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol

3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol (PubChem CID 176749469) has the molecular formula C40H61BN4O6 and a molecular weight of 704.76 g/mol. Its IUPAC name is 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol
• PubChem CID: 176749469
• Molecular Formula: C40H61BN4O6
• Molecular Weight: 704.76 g/mol
• Exact Mass: 704.47
• IUPAC Name: 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol
• SMILES: CCN1CCN(c2cnc([C@H](C)OC)c(-c3c(CC(C)(C)CO)c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n3CCOC3CCOCC3)c2)CC1
• InChI: InChI=1S/C40H61BN4O6/c1-10-43-15-17-44(18-16-43)30-24-33(36(42-26-30)28(2)47-9)37-34(25-38(3,4)27-46)32-23-29(41-50-39(5,6)40(7,8)51-41)11-12-35(32)45(37)19-22-49-31-13-20-48-21-14-31/h11-12,23-24,26,28,31,46H,10,13-22,25,27H2,1-9H3/t28-/m0/s1
• InChIKey: GBFSGFGJGOGRMW-NDEPHWFRSA-N
• XLogP: 5.61
• TPSA: 90.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.76
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol?

The IUPAC name of 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol (CID 176749469) is 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol.

What is the SMILES notation for 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol?

The canonical SMILES for 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol is CCN1CCN(c2cnc([C@H](C)OC)c(-c3c(CC(C)(C)CO)c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n3CCOC3CCOCC3)c2)CC1.

What is the InChIKey of 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol?

The InChIKey is GBFSGFGJGOGRMW-NDEPHWFRSA-N. The full InChI is InChI=1S/C40H61BN4O6/c1-10-43-15-17-44(18-16-43)30-24-33(36(42-26-30)28(2)47-9)37-34(25-38(3,4)27-46)32-23-29(41-50-39(5,6)40(7,8)51-41)11-12-35(32)45(37)19-22-49-31-13-20-48-21-14-31/h11-12,23-24,26,28,31,46H,10,13-22,25,27H2,1-9H3/t28-/m0/s1.

What are the key properties of 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol?

3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 704.76 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 176749469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).