2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid

C26H21ClFN3O4 — CID 66654512

IUPAC2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)CCn1ncc2cccc(F)c21
InChIInChI=1S/C26H21ClFN3O4/c27-18-8-9-22(35-15-24(33)34)20(12-18)26-19-6-2-1-4-17(19)14-30(26)23(32)10-11-31-25-16(13-29-31)5-3-7-21(25)28/h1-9,12-13,26H,10-11,14-15H2,(H,33,34)
InChIKeyYKCGSLQADAMEAK-UHFFFAOYSA-N
MW493.92 g/mol
LogP4.81
Rot. Bonds7

About 2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (PubChem CID 66654512) has the molecular formula C26H21ClFN3O4 and a molecular weight of 493.92 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
PubChem CID66654512
Molecular FormulaC26H21ClFN3O4
Molecular Weight493.92 g/mol
Exact Mass493.12
IUPAC Name2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)CCn1ncc2cccc(F)c21
InChIInChI=1S/C26H21ClFN3O4/c27-18-8-9-22(35-15-24(33)34)20(12-18)26-19-6-2-1-4-17(19)14-30(26)23(32)10-11-31-25-16(13-29-31)5-3-7-21(25)28/h1-9,12-13,26H,10-11,14-15H2,(H,33,34)
InChIKeyYKCGSLQADAMEAK-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-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-chloro-2-[(1S)-6-fluoro-2-[3-(4-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387297
2-[4-chloro-2-[2-[2-(2-methoxyphenoxy)acetyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
CID 118387334
2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
CID 66654435
2-[4-chloro-2-[2-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
CID 66656372
2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387444
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[4-chloro-2-[2-[2-[(5-fluoro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387315
2-[4-chloro-2-[2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387265
2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66656224
2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654621
2-[4-chloro-2-[2-[2-[(5-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387704
2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387333

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (CID 66654512) is 2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CN1C(=O)CCn1ncc2cccc(F)c21.
What is the InChIKey of 2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
The InChIKey is YKCGSLQADAMEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4/c27-18-8-9-22(35-15-24(33)34)20(12-18)26-19-6-2-1-4-17(19)14-30(26)23(32)10-11-31-25-16(13-29-31)5-3-7-21(25)28/h1-9,12-13,26H,10-11,14-15H2,(H,33,34).
What are the key properties of 2-[4-chloro-2-[2-[3-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[3-(7-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-(7-fluoroindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).