3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide

C26H27F3N2O2 — CID 156816294

About 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide

3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 156816294) has the molecular formula C26H27F3N2O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide
• PubChem CID: 156816294
• Molecular Formula: C26H27F3N2O2
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.20
• IUPAC Name: 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide
• SMILES: O=C(NCC1CCOCC1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
• InChI: InChI=1S/C26H27F3N2O2/c27-19-3-1-17(2-4-19)24-21(22-12-20(28)13-23(29)25(22)31-24)11-16-9-18(10-16)26(32)30-14-15-5-7-33-8-6-15/h1-4,12-13,15-16,18,31H,5-11,14H2,(H,30,32)
• InChIKey: XSQXLXLDTBZQPG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 54.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide?

The IUPAC name of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide (CID 156816294) is 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide?

The canonical SMILES for 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide is O=C(NCC1CCOCC1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.

What is the InChIKey of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide?

The InChIKey is XSQXLXLDTBZQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O2/c27-19-3-1-17(2-4-19)24-21(22-12-20(28)13-23(29)25(22)31-24)11-16-9-18(10-16)26(32)30-14-15-5-7-33-8-6-15/h1-4,12-13,15-16,18,31H,5-11,14H2,(H,30,32).

What are the key properties of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide?

3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 156816294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).