3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid

C23H25FN2O3 — CID 90133228

IUPAC3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC(CC2CCCC2)c2ccc3cn[nH]c3c2)cc1F
InChIInChI=1S/C23H25FN2O3/c24-20-13-19(9-7-16(20)8-10-23(27)28)29-22(11-15-3-1-2-4-15)17-5-6-18-14-25-26-21(18)12-17/h5-7,9,12-15,22H,1-4,8,10-11H2,(H,25,26)(H,27,28)
InChIKeyQKBKZISVPFNXSJ-UHFFFAOYSA-N
MW396.46 g/mol
LogP5.42
Rot. Bonds8

About 3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid

3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid (PubChem CID 90133228) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid
PubChem CID90133228
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC(CC2CCCC2)c2ccc3cn[nH]c3c2)cc1F
InChIInChI=1S/C23H25FN2O3/c24-20-13-19(9-7-16(20)8-10-23(27)28)29-22(11-15-3-1-2-4-15)17-5-6-18-14-25-26-21(18)12-17/h5-7,9,12-15,22H,1-4,8,10-11H2,(H,25,26)(H,27,28)
InChIKeyQKBKZISVPFNXSJ-UHFFFAOYSA-N
XLogP5.42
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid (CID 90133228) is 3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(OC(CC2CCCC2)c2ccc3cn[nH]c3c2)cc1F.
What is the InChIKey of 3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is QKBKZISVPFNXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c24-20-13-19(9-7-16(20)8-10-23(27)28)29-22(11-15-3-1-2-4-15)17-5-6-18-14-25-26-21(18)12-17/h5-7,9,12-15,22H,1-4,8,10-11H2,(H,25,26)(H,27,28).
What are the key properties of 3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid?
3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 396.46 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyclopentyl-1-(1H-indazol-6-yl)ethoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 90133228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).