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

C29H38BF3N2O4 — CID 161263247

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

3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol (PubChem CID 161263247) has the molecular formula C29H38BF3N2O4 and a molecular weight of 546.44 g/mol. Its IUPAC name is 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
• PubChem CID: 161263247
• Molecular Formula: C29H38BF3N2O4
• Molecular Weight: 546.44 g/mol
• Exact Mass: 546.29
• IUPAC Name: 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
• SMILES: CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H38BF3N2O4/c1-18(37-8)24-20(10-9-13-34-24)25-22(15-26(2,3)17-36)21-14-19(30-38-27(4,5)28(6,7)39-30)11-12-23(21)35(25)16-29(31,32)33/h9-14,18,36H,15-17H2,1-8H3/t18-/m0/s1
• InChIKey: FCGAOANLHFEJGV-SFHVURJKSA-N
• XLogP: 5.83
• TPSA: 65.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.44
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol (CID 161263247) is 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol.

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

The canonical SMILES for 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol is CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1CC(F)(F)F.

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

The InChIKey is FCGAOANLHFEJGV-SFHVURJKSA-N. The full InChI is InChI=1S/C29H38BF3N2O4/c1-18(37-8)24-20(10-9-13-34-24)25-22(15-26(2,3)17-36)21-14-19(30-38-27(4,5)28(6,7)39-30)11-12-23(21)35(25)16-29(31,32)33/h9-14,18,36H,15-17H2,1-8H3/t18-/m0/s1.

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

3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 546.44 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 161263247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).