3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid

C28H29N3O3 — CID 66844236

IUPAC3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)cc(NC)c3OC3Cc4ccccc4C3)ccc21
InChIInChI=1S/C28H29N3O3/c1-3-31-26-10-9-21(14-22(26)17-30-31)24-12-18(8-11-27(32)33)13-25(29-2)28(24)34-23-15-19-6-4-5-7-20(19)16-23/h4-7,9-10,12-14,17,23,29H,3,8,11,15-16H2,1-2H3,(H,32,33)
InChIKeyIUZHPJPWSXURJJ-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.33
Rot. Bonds8

About 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid

3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid (PubChem CID 66844236) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid
PubChem CID66844236
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)cc(NC)c3OC3Cc4ccccc4C3)ccc21
InChIInChI=1S/C28H29N3O3/c1-3-31-26-10-9-21(14-22(26)17-30-31)24-12-18(8-11-27(32)33)13-25(29-2)28(24)34-23-15-19-6-4-5-7-20(19)16-23/h4-7,9-10,12-14,17,23,29H,3,8,11,15-16H2,1-2H3,(H,32,33)
InChIKeyIUZHPJPWSXURJJ-UHFFFAOYSA-N
XLogP5.33
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]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-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid (CID 66844236) is 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid is CCn1ncc2cc(-c3cc(CCC(=O)O)cc(NC)c3OC3Cc4ccccc4C3)ccc21.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid?
The InChIKey is IUZHPJPWSXURJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-3-31-26-10-9-21(14-22(26)17-30-31)24-12-18(8-11-27(32)33)13-25(29-2)28(24)34-23-15-19-6-4-5-7-20(19)16-23/h4-7,9-10,12-14,17,23,29H,3,8,11,15-16H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid?
3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid has a molecular weight of 455.56 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-(methylamino)phenyl]propanoic acid is sourced from PubChem (CID 66844236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).