2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one

C31H37F3N2O4 — CID 147920122

About 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one

2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one (PubChem CID 147920122) has the molecular formula C31H37F3N2O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one
• PubChem CID: 147920122
• Molecular Formula: C31H37F3N2O4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.27
• IUPAC Name: 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one
• SMILES: COC1=C(CCC(=O)c2c(C)n(C(C)C3CCN(C(C)=O)C(CC(F)(F)F)C3)c3ccccc23)C(=O)CC(C)=C1
• InChI: InChI=1S/C31H37F3N2O4/c1-18-14-28(39)25(29(15-18)40-5)10-11-27(38)30-20(3)36(26-9-7-6-8-24(26)30)19(2)22-12-13-35(21(4)37)23(16-22)17-31(32,33)34/h6-9,15,19,22-23H,10-14,16-17H2,1-5H3
• InChIKey: IHWBDVGIXBQVJS-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 68.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one?

The IUPAC name of 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one (CID 147920122) is 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one.

What is the SMILES notation for 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one?

The canonical SMILES for 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one is COC1=C(CCC(=O)c2c(C)n(C(C)C3CCN(C(C)=O)C(CC(F)(F)F)C3)c3ccccc23)C(=O)CC(C)=C1.

What is the InChIKey of 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one?

The InChIKey is IHWBDVGIXBQVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O4/c1-18-14-28(39)25(29(15-18)40-5)10-11-27(38)30-20(3)36(26-9-7-6-8-24(26)30)19(2)22-12-13-35(21(4)37)23(16-22)17-31(32,33)34/h6-9,15,19,22-23H,10-14,16-17H2,1-5H3.

What are the key properties of 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one?

2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one has a molecular weight of 558.64 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 147920122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).