3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one

C26H29F3N2O — CID 11554037

About 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one

3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one (PubChem CID 11554037) has the molecular formula C26H29F3N2O and a molecular weight of 442.53 g/mol. Its IUPAC name is 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one
• PubChem CID: 11554037
• Molecular Formula: C26H29F3N2O
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.22
• IUPAC Name: 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one
• SMILES: CCC1(CCCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)C(=O)Nc2ccccc21
• InChI: InChI=1S/C26H29F3N2O/c1-2-25(22-10-3-4-11-23(22)30-24(25)32)14-5-6-15-31-16-12-19(13-17-31)20-8-7-9-21(18-20)26(27,28)29/h3-4,7-12,18H,2,5-6,13-17H2,1H3,(H,30,32)
• InChIKey: XCIVJSFHJITCRC-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one?

The IUPAC name of 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one (CID 11554037) is 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one.

What is the SMILES notation for 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one?

The canonical SMILES for 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one is CCC1(CCCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)C(=O)Nc2ccccc21.

What is the InChIKey of 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one?

The InChIKey is XCIVJSFHJITCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O/c1-2-25(22-10-3-4-11-23(22)30-24(25)32)14-5-6-15-31-16-12-19(13-17-31)20-8-7-9-21(18-20)26(27,28)29/h3-4,7-12,18H,2,5-6,13-17H2,1H3,(H,30,32).

What are the key properties of 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one?

3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one has a molecular weight of 442.53 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one is sourced from PubChem (CID 11554037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).