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

C24H28F2N2O4 — CID 23651151

IUPAC3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)C(F)(F)c1ccc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)cc1
InChIInChI=1S/C24H28F2N2O4/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)
InChIKeyQNZYKKWBCUSKIN-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.97
Rot. Bonds10

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

3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 23651151) has the molecular formula C24H28F2N2O4 and a molecular weight of 446.49 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.

Molecular Properties

Compound Name3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
PubChem CID23651151
Molecular FormulaC24H28F2N2O4
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)C(F)(F)c1ccc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)cc1
InChIInChI=1S/C24H28F2N2O4/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)
InChIKeyQNZYKKWBCUSKIN-UHFFFAOYSA-N
XLogP3.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 23651151) is 3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.
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?
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 is CC(C)C(F)(F)c1ccc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)cc1.
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?
The InChIKey is QNZYKKWBCUSKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O4/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).
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?
3-[[2-[5-[[4-(1,1-difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 446.49 g/mol, XLogP of 3.97, 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 is sourced from PubChem (CID 23651151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).