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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853688
2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 143058601
2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 69115073
2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
CID 69115845
3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 11477172
N-[2-(4-chlorophenyl)ethyl]-1-methyl-5-phenoxyindole-2-carboxamide
CID 3321068
methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate
CID 166342088
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate
CID 91475479
2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-phenylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11317685
5-chloro-1-methyl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]indole-2-carboxamide
CID 67290649
3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 58853595

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).