3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid

C20H28N2O3 — CID 122101328

About 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid

3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid (PubChem CID 122101328) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
• PubChem CID: 122101328
• Molecular Formula: C20H28N2O3
• Molecular Weight: 344.46 g/mol
• Exact Mass: 344.21
• IUPAC Name: 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
• SMILES: CC(C(=O)N1c2ccccc2CC1C)N1CCCC(CCC(=O)O)C1
• InChI: InChI=1S/C20H28N2O3/c1-14-12-17-7-3-4-8-18(17)22(14)20(25)15(2)21-11-5-6-16(13-21)9-10-19(23)24/h3-4,7-8,14-16H,5-6,9-13H2,1-2H3,(H,23,24)
• InChIKey: XXOPRNWAOFKPAS-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.46
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid (CID 122101328) is 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid is CC(C(=O)N1c2ccccc2CC1C)N1CCCC(CCC(=O)O)C1.

What is the InChIKey of 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?

The InChIKey is XXOPRNWAOFKPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-12-17-7-3-4-8-18(17)22(14)20(25)15(2)21-11-5-6-16(13-21)9-10-19(23)24/h3-4,7-8,14-16H,5-6,9-13H2,1-2H3,(H,23,24).

What are the key properties of 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?

3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid has a molecular weight of 344.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).