2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile

C32H34FN3O — CID 163735937

About 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile

2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 163735937) has the molecular formula C32H34FN3O and a molecular weight of 495.64 g/mol. Its IUPAC name is 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile
• PubChem CID: 163735937
• Molecular Formula: C32H34FN3O
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.27
• IUPAC Name: 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile
• SMILES: CC/C(C1=C(C#N)CC(C)C=C1)=C(/c1ccc(OCCN2CC(CF)C2)cc1)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C32H34FN3O/c1-3-28(29-13-8-22(2)16-26(29)19-34)32(31-17-25-6-4-5-7-30(25)35-31)24-9-11-27(12-10-24)37-15-14-36-20-23(18-33)21-36/h4-13,17,22-23,35H,3,14-16,18,20-21H2,1-2H3/b32-28+
• InChIKey: LDOSKTIXKJGEBC-VEWQFJOQSA-N
• XLogP: 7.08
• TPSA: 52.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile?

The IUPAC name of 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile (CID 163735937) is 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile.

What is the SMILES notation for 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile?

The canonical SMILES for 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile is CC/C(C1=C(C#N)CC(C)C=C1)=C(/c1ccc(OCCN2CC(CF)C2)cc1)c1cc2ccccc2[nH]1.

What is the InChIKey of 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile?

The InChIKey is LDOSKTIXKJGEBC-VEWQFJOQSA-N. The full InChI is InChI=1S/C32H34FN3O/c1-3-28(29-13-8-22(2)16-26(29)19-34)32(31-17-25-6-4-5-7-30(25)35-31)24-9-11-27(12-10-24)37-15-14-36-20-23(18-33)21-36/h4-13,17,22-23,35H,3,14-16,18,20-21H2,1-2H3/b32-28+.

What are the key properties of 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile?

2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 495.64 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 163735937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).