2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid

C26H21ClFN3O4 — CID 66653873

IUPAC2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)CCn1ncc2cc(F)ccc21
InChIInChI=1S/C26H21ClFN3O4/c27-18-5-8-23(35-15-25(33)34)21(12-18)26-20-4-2-1-3-16(20)14-30(26)24(32)9-10-31-22-7-6-19(28)11-17(22)13-29-31/h1-8,11-13,26H,9-10,14-15H2,(H,33,34)
InChIKeyWOQQOWGCQKBEKO-UHFFFAOYSA-N
MW493.92 g/mol
LogP4.81
Rot. Bonds7

About 2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (PubChem CID 66653873) has the molecular formula C26H21ClFN3O4 and a molecular weight of 493.92 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
PubChem CID66653873
Molecular FormulaC26H21ClFN3O4
Molecular Weight493.92 g/mol
Exact Mass493.12
IUPAC Name2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)CCn1ncc2cc(F)ccc21
InChIInChI=1S/C26H21ClFN3O4/c27-18-5-8-23(35-15-25(33)34)21(12-18)26-20-4-2-1-3-16(20)14-30(26)24(32)9-10-31-22-7-6-19(28)11-17(22)13-29-31/h1-8,11-13,26H,9-10,14-15H2,(H,33,34)
InChIKeyWOQQOWGCQKBEKO-UHFFFAOYSA-N
XLogP4.81
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic 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 2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (CID 66653873) is 2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)CCn1ncc2cc(F)ccc21.
What is the InChIKey of 2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The InChIKey is WOQQOWGCQKBEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4/c27-18-5-8-23(35-15-25(33)34)21(12-18)26-20-4-2-1-3-16(20)14-30(26)24(32)9-10-31-22-7-6-19(28)11-17(22)13-29-31/h1-8,11-13,26H,9-10,14-15H2,(H,33,34).
What are the key properties of 2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid has a molecular weight of 493.92 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[3-(5-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66653873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).