2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid

C28H26ClFN2O5 — CID 58853615

IUPAC2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Oc2cc(F)cc(CNC(=O)c3cc4cc(Cl)ccc4n3C)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H26ClFN2O5/c1-16-9-21(6-8-25(16)37-28(2,3)27(34)35)36-22-11-17(10-20(30)14-22)15-31-26(33)24-13-18-12-19(29)5-7-23(18)32(24)4/h5-14H,15H2,1-4H3,(H,31,33)(H,34,35)
InChIKeyVFSDUGLIGWCOKE-UHFFFAOYSA-N
MW524.98 g/mol
LogP6.24
Rot. Bonds8

About 2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 58853615) has the molecular formula C28H26ClFN2O5 and a molecular weight of 524.98 g/mol. Its IUPAC name is 2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID58853615
Molecular FormulaC28H26ClFN2O5
Molecular Weight524.98 g/mol
Exact Mass524.15
IUPAC Name2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Oc2cc(F)cc(CNC(=O)c3cc4cc(Cl)ccc4n3C)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H26ClFN2O5/c1-16-9-21(6-8-25(16)37-28(2,3)27(34)35)36-22-11-17(10-20(30)14-22)15-31-26(33)24-13-18-12-19(29)5-7-23(18)32(24)4/h5-14H,15H2,1-4H3,(H,31,33)(H,34,35)
InChIKeyVFSDUGLIGWCOKE-UHFFFAOYSA-N
XLogP6.24
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.98
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 58853615) is 2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(Oc2cc(F)cc(CNC(=O)c3cc4cc(Cl)ccc4n3C)c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is VFSDUGLIGWCOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN2O5/c1-16-9-21(6-8-25(16)37-28(2,3)27(34)35)36-22-11-17(10-20(30)14-22)15-31-26(33)24-13-18-12-19(29)5-7-23(18)32(24)4/h5-14H,15H2,1-4H3,(H,31,33)(H,34,35).
What are the key properties of 2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 524.98 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58853615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).