3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal

C26H31F3N2O3 — CID 143575451

About 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal

3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal (PubChem CID 143575451) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal.

Molecular Properties

• Compound Name: 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal
• PubChem CID: 143575451
• Molecular Formula: C26H31F3N2O3
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.23
• IUPAC Name: 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal
• SMILES: CC(C)Cc1ccc(COc2ccc3c(c2)CCN3C(=O)CN(C)CCC=O)cc1C(F)(F)F
• InChI: InChI=1S/C26H31F3N2O3/c1-18(2)13-20-6-5-19(14-23(20)26(27,28)29)17-34-22-7-8-24-21(15-22)9-11-31(24)25(33)16-30(3)10-4-12-32/h5-8,12,14-15,18H,4,9-11,13,16-17H2,1-3H3
• InChIKey: ORIZYLDVXPPHGD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal?

The IUPAC name of 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal (CID 143575451) is 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal.

What is the SMILES notation for 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal?

The canonical SMILES for 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal is CC(C)Cc1ccc(COc2ccc3c(c2)CCN3C(=O)CN(C)CCC=O)cc1C(F)(F)F.

What is the InChIKey of 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal?

The InChIKey is ORIZYLDVXPPHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O3/c1-18(2)13-20-6-5-19(14-23(20)26(27,28)29)17-34-22-7-8-24-21(15-22)9-11-31(24)25(33)16-30(3)10-4-12-32/h5-8,12,14-15,18H,4,9-11,13,16-17H2,1-3H3.

What are the key properties of 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal?

3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal has a molecular weight of 476.54 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal is sourced from PubChem (CID 143575451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).