1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid

C27H31F3N2O4 — CID 68834338

About 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid

1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid (PubChem CID 68834338) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid
• PubChem CID: 68834338
• Molecular Formula: C27H31F3N2O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid
• SMILES: CC(C)c1ccc(COc2ccc3c(c2)CCN3C(=O)CN2CCCCC2C(=O)O)cc1C(F)(F)F
• InChI: InChI=1S/C27H31F3N2O4/c1-17(2)21-8-6-18(13-22(21)27(28,29)30)16-36-20-7-9-23-19(14-20)10-12-32(23)25(33)15-31-11-4-3-5-24(31)26(34)35/h6-9,13-14,17,24H,3-5,10-12,15-16H2,1-2H3,(H,34,35)
• InChIKey: QMVLWIGMLJTYOE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid (CID 68834338) is 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid is CC(C)c1ccc(COc2ccc3c(c2)CCN3C(=O)CN2CCCCC2C(=O)O)cc1C(F)(F)F.

What is the InChIKey of 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid?

The InChIKey is QMVLWIGMLJTYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-17(2)21-8-6-18(13-22(21)27(28,29)30)16-36-20-7-9-23-19(14-20)10-12-32(23)25(33)15-31-11-4-3-5-24(31)26(34)35/h6-9,13-14,17,24H,3-5,10-12,15-16H2,1-2H3,(H,34,35).

What are the key properties of 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid?

1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid has a molecular weight of 504.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 68834338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).