[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid

C25H29BBrF3N2O5 — CID 166116153

About [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid

[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid (PubChem CID 166116153) has the molecular formula C25H29BBrF3N2O5 and a molecular weight of 585.23 g/mol. Its IUPAC name is [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid.

Molecular Properties

• Compound Name: [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid
• PubChem CID: 166116153
• Molecular Formula: C25H29BBrF3N2O5
• Molecular Weight: 585.23 g/mol
• Exact Mass: 584.13
• IUPAC Name: [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid
• SMILES: CO[C@@H](C)c1ncc(B(O)O)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C25H29BBrF3N2O5/c1-14(36-5)22-19(8-16(11-31-22)26(34)35)23-20(10-24(3,4)13-37-15(2)33)18-9-17(27)6-7-21(18)32(23)12-25(28,29)30/h6-9,11,14,34-35H,10,12-13H2,1-5H3/t14-/m0/s1
• InChIKey: AWMIGYASBYIQDT-AWEZNQCLSA-N
• XLogP: 4.55
• TPSA: 93.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.23
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid?

The IUPAC name of [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid (CID 166116153) is [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid.

What is the SMILES notation for [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid?

The canonical SMILES for [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid is CO[C@@H](C)c1ncc(B(O)O)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F.

What is the InChIKey of [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid?

The InChIKey is AWMIGYASBYIQDT-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H29BBrF3N2O5/c1-14(36-5)22-19(8-16(11-31-22)26(34)35)23-20(10-24(3,4)13-37-15(2)33)18-9-17(27)6-7-21(18)32(23)12-25(28,29)30/h6-9,11,14,34-35H,10,12-13H2,1-5H3/t14-/m0/s1.

What are the key properties of [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid?

[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid has a molecular weight of 585.23 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 166116153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).