2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane

C32H34ClF3N2O — CID 145372597

About 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane

2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane (PubChem CID 145372597) has the molecular formula C32H34ClF3N2O and a molecular weight of 555.08 g/mol. Its IUPAC name is 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane.

Molecular Properties

• Compound Name: 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane
• PubChem CID: 145372597
• Molecular Formula: C32H34ClF3N2O
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane
• SMILES: CC.CC/C(=C(/c1ccc(OCCN2CC(CF)C2)cc1)c1cc2cc(F)ccc2[nH]1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C30H28ClF3N2O.C2H6/c1-2-25(26-9-5-23(34)15-27(26)31)30(29-14-21-13-22(33)6-10-28(21)35-29)20-3-7-24(8-4-20)37-12-11-36-17-19(16-32)18-36;1-2/h3-10,13-15,19,35H,2,11-12,16-18H2,1H3;1-2H3/b30-25+
• InChIKey: QGMDFSFHQUEUKE-KEDMHLQRSA-N
• XLogP: 8.77
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane?

The IUPAC name of 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane (CID 145372597) is 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane.

What is the SMILES notation for 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane?

The canonical SMILES for 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane is CC.CC/C(=C(/c1ccc(OCCN2CC(CF)C2)cc1)c1cc2cc(F)ccc2[nH]1)c1ccc(F)cc1Cl.

What is the InChIKey of 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane?

The InChIKey is QGMDFSFHQUEUKE-KEDMHLQRSA-N. The full InChI is InChI=1S/C30H28ClF3N2O.C2H6/c1-2-25(26-9-5-23(34)15-27(26)31)30(29-14-21-13-22(33)6-10-28(21)35-29)20-3-7-24(8-4-20)37-12-11-36-17-19(16-32)18-36;1-2/h3-10,13-15,19,35H,2,11-12,16-18H2,1H3;1-2H3/b30-25+;.

What are the key properties of 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane?

2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane has a molecular weight of 555.08 g/mol, XLogP of 8.77, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane is sourced from PubChem (CID 145372597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).