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

C27H23ClFN3O4 — CID 66653788

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

2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (PubChem CID 66653788) has the molecular formula C27H23ClFN3O4 and a molecular weight of 507.95 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
• PubChem CID: 66653788
• Molecular Formula: C27H23ClFN3O4
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.14
• IUPAC Name: 2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
• SMILES: Cc1nn(CCC(=O)N2Cc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)c2cccc(F)c12
• InChI: InChI=1S/C27H23ClFN3O4/c1-16-26-21(29)7-4-8-22(26)32(30-16)12-11-24(33)31-14-17-5-2-3-6-19(17)27(31)20-13-18(28)9-10-23(20)36-15-25(34)35/h2-10,13,27H,11-12,14-15H2,1H3,(H,34,35)
• InChIKey: MCRZMDQVNRCHIK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid (CID 66653788) is 2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is Cc1nn(CCC(=O)N2Cc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)c2cccc(F)c12.

What is the InChIKey of 2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?

The InChIKey is MCRZMDQVNRCHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O4/c1-16-26-21(29)7-4-8-22(26)32(30-16)12-11-24(33)31-14-17-5-2-3-6-19(17)27(31)20-13-18(28)9-10-23(20)36-15-25(34)35/h2-10,13,27H,11-12,14-15H2,1H3,(H,34,35).

What are the key properties of 2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid?

2-[4-chloro-2-[2-[3-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid has a molecular weight of 507.95 g/mol, XLogP of 5.12, 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-(4-fluoro-3-methylindazol-1-yl)propanoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66653788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).