2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C23H25F3N2O3 — CID 162389556

About 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 162389556) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 162389556
• Molecular Formula: C23H25F3N2O3
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.18
• IUPAC Name: 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: OCC(CO)(CO)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
• InChI: InChI=1S/C23H25F3N2O3/c24-16-3-1-14(2-4-16)21-20(18-7-17(25)8-19(26)22(18)28-21)15-5-13(6-15)9-27-23(10-29,11-30)12-31/h1-4,7-8,13,15,27-31H,5-6,9-12H2
• InChIKey: XPTOLDJTMXCVGY-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 88.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 162389556) is 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.

What is the InChIKey of 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is XPTOLDJTMXCVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c24-16-3-1-14(2-4-16)21-20(18-7-17(25)8-19(26)22(18)28-21)15-5-13(6-15)9-27-23(10-29,11-30)12-31/h1-4,7-8,13,15,27-31H,5-6,9-12H2.

What are the key properties of 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 434.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 162389556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).