1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

C31H24BrF4N3O2 — CID 71089872

About 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 71089872) has the molecular formula C31H24BrF4N3O2 and a molecular weight of 626.45 g/mol. Its IUPAC name is 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

• Compound Name: 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
• PubChem CID: 71089872
• Molecular Formula: C31H24BrF4N3O2
• Molecular Weight: 626.45 g/mol
• Exact Mass: 625.10
• IUPAC Name: 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
• SMILES: COc1ccc(CN2CC(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccc(Br)cc32)cc1
• InChI: InChI=1S/C31H24BrF4N3O2/c1-41-25-10-2-19(3-11-25)17-38-18-27(26-12-5-22(32)15-29(26)38)30(40,31(34,35)36)21-4-13-28-20(14-21)16-37-39(28)24-8-6-23(33)7-9-24/h2-16,27,40H,17-18H2,1H3
• InChIKey: ANXXBPRKSPBLPW-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.45
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?

The IUPAC name of 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 71089872) is 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

What is the SMILES notation for 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?

The canonical SMILES for 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is COc1ccc(CN2CC(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccc(Br)cc32)cc1.

What is the InChIKey of 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?

The InChIKey is ANXXBPRKSPBLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrF4N3O2/c1-41-25-10-2-19(3-11-25)17-38-18-27(26-12-5-22(32)15-29(26)38)30(40,31(34,35)36)21-4-13-28-20(14-21)16-37-39(28)24-8-6-23(33)7-9-24/h2-16,27,40H,17-18H2,1H3.

What are the key properties of 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?

1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 626.45 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 71089872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).