2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

C23H22F3NO5 — CID 91157519

About 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 91157519) has the molecular formula C23H22F3NO5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
• PubChem CID: 91157519
• Molecular Formula: C23H22F3NO5
• Molecular Weight: 449.43 g/mol
• Exact Mass: 449.15
• IUPAC Name: 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
• SMILES: CCC(C)C(F)(F)Oc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(O)c(F)cc32)cc1
• InChI: InChI=1S/C23H22F3NO5/c1-4-12(2)23(25,26)32-15-7-5-14(6-8-15)22(31)27-13(3)16(10-21(29)30)17-9-20(28)18(24)11-19(17)27/h5-9,11-12,28H,4,10H2,1-3H3,(H,29,30)
• InChIKey: OGHLGIURENVXGV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?

The IUPAC name of 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 91157519) is 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?

The canonical SMILES for 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is CCC(C)C(F)(F)Oc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(O)c(F)cc32)cc1.

What is the InChIKey of 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?

The InChIKey is OGHLGIURENVXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO5/c1-4-12(2)23(25,26)32-15-7-5-14(6-8-15)22(31)27-13(3)16(10-21(29)30)17-9-20(28)18(24)11-19(17)27/h5-9,11-12,28H,4,10H2,1-3H3,(H,29,30).

What are the key properties of 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?

2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 449.43 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 91157519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).