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

C27H25FN2O3 — CID 22558712

IUPAC3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)cc(F)c3OC3Cc4ccccc4C3)ccc21
InChIInChI=1S/C27H25FN2O3/c1-2-30-25-9-8-20(13-21(25)16-29-30)23-11-17(7-10-26(31)32)12-24(28)27(23)33-22-14-18-5-3-4-6-19(18)15-22/h3-6,8-9,11-13,16,22H,2,7,10,14-15H2,1H3,(H,31,32)
InChIKeyZMLKQRKZJWMLRT-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.43
Rot. Bonds7

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

3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid (PubChem CID 22558712) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid
PubChem CID22558712
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)cc(F)c3OC3Cc4ccccc4C3)ccc21
InChIInChI=1S/C27H25FN2O3/c1-2-30-25-9-8-20(13-21(25)16-29-30)23-11-17(7-10-26(31)32)12-24(28)27(23)33-22-14-18-5-3-4-6-19(18)15-22/h3-6,8-9,11-13,16,22H,2,7,10,14-15H2,1H3,(H,31,32)
InChIKeyZMLKQRKZJWMLRT-UHFFFAOYSA-N
XLogP5.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]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-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid (CID 22558712) is 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid is CCn1ncc2cc(-c3cc(CCC(=O)O)cc(F)c3OC3Cc4ccccc4C3)ccc21.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid?
The InChIKey is ZMLKQRKZJWMLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-2-30-25-9-8-20(13-21(25)16-29-30)23-11-17(7-10-26(31)32)12-24(28)27(23)33-22-14-18-5-3-4-6-19(18)15-22/h3-6,8-9,11-13,16,22H,2,7,10,14-15H2,1H3,(H,31,32).
What are the key properties of 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid?
3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid has a molecular weight of 444.51 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-fluorophenyl]propanoic acid is sourced from PubChem (CID 22558712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).