6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one

C27H30FNO3 — CID 58821113

About 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one

6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 58821113) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

• Compound Name: 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one
• PubChem CID: 58821113
• Molecular Formula: C27H30FNO3
• Molecular Weight: 435.54 g/mol
• Exact Mass: 435.22
• IUPAC Name: 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one
• SMILES: CC(C)c1ccc2c(-c3ccc(F)cc3)c(/C=C/C3CC(O)CC(=O)O3)n(C(C)C)c2c1
• InChI: InChI=1S/C27H30FNO3/c1-16(2)19-7-11-23-25(13-19)29(17(3)4)24(27(23)18-5-8-20(28)9-6-18)12-10-22-14-21(30)15-26(31)32-22/h5-13,16-17,21-22,30H,14-15H2,1-4H3/b12-10+
• InChIKey: DAQQNZSSRPCHON-ZRDIBKRKSA-N
• XLogP: 6.23
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.54
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one?

The IUPAC name of 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one (CID 58821113) is 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one.

What is the SMILES notation for 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one?

The canonical SMILES for 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1ccc2c(-c3ccc(F)cc3)c(/C=C/C3CC(O)CC(=O)O3)n(C(C)C)c2c1.

What is the InChIKey of 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one?

The InChIKey is DAQQNZSSRPCHON-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-16(2)19-7-11-23-25(13-19)29(17(3)4)24(27(23)18-5-8-20(28)9-6-18)12-10-22-14-21(30)15-26(31)32-22/h5-13,16-17,21-22,30H,14-15H2,1-4H3/b12-10+.

What are the key properties of 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one?

6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 435.54 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 58821113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).