3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid

C25H32N2O4 — CID 70824243

IUPAC3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)C(CCC(=O)O)CN2C(=O)CCNC(C)(C)c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-4-31-20-11-12-22-21(16-20)18(10-13-24(29)30)17-27(22)23(28)14-15-26-25(2,3)19-8-6-5-7-9-19/h5-9,11-12,16,18,26H,4,10,13-15,17H2,1-3H3,(H,29,30)
InChIKeyQJYINALYJSZXIB-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.30
Rot. Bonds10

About 3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid

3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 70824243) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID70824243
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)C(CCC(=O)O)CN2C(=O)CCNC(C)(C)c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-4-31-20-11-12-22-21(16-20)18(10-13-24(29)30)17-27(22)23(28)14-15-26-25(2,3)19-8-6-5-7-9-19/h5-9,11-12,16,18,26H,4,10,13-15,17H2,1-3H3,(H,29,30)
InChIKeyQJYINALYJSZXIB-UHFFFAOYSA-N
XLogP4.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]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-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid (CID 70824243) is 3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid is CCOc1ccc2c(c1)C(CCC(=O)O)CN2C(=O)CCNC(C)(C)c1ccccc1.
What is the InChIKey of 3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is QJYINALYJSZXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-31-20-11-12-22-21(16-20)18(10-13-24(29)30)17-27(22)23(28)14-15-26-25(2,3)19-8-6-5-7-9-19/h5-9,11-12,16,18,26H,4,10,13-15,17H2,1-3H3,(H,29,30).
What are the key properties of 3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid?
3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 424.54 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 70824243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).