3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride

C24H29ClF2N2O4 — CID 23651150

About 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride

3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride (PubChem CID 23651150) has the molecular formula C24H29ClF2N2O4 and a molecular weight of 482.96 g/mol. Its IUPAC name is 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
• PubChem CID: 23651150
• Molecular Formula: C24H29ClF2N2O4
• Molecular Weight: 482.96 g/mol
• Exact Mass: 482.18
• IUPAC Name: 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
• SMILES: CC(C)C(F)(F)c1ccc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)cc1.Cl
• InChI: InChI=1S/C24H28F2N2O4.ClH/c1-16(2)24(25,26)19-5-3-17(4-6-19)15-32-20-7-8-21-18(13-20)10-12-28(21)22(29)14-27-11-9-23(30)31;/h3-8,13,16,27H,9-12,14-15H2,1-2H3,(H,30,31);1H
• InChIKey: RYLNUHCOQMZKSW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.96
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The IUPAC name of 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride (CID 23651150) is 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The canonical SMILES for 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride is CC(C)C(F)(F)c1ccc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)cc1.Cl.

What is the InChIKey of 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The InChIKey is RYLNUHCOQMZKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O4.ClH/c1-16(2)24(25,26)19-5-3-17(4-6-19)15-32-20-7-8-21-18(13-20)10-12-28(21)22(29)14-27-11-9-23(30)31;/h3-8,13,16,27H,9-12,14-15H2,1-2H3,(H,30,31);1H.

What are the key properties of 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride has a molecular weight of 482.96 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 23651150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).