2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid

C27H21ClF3NO5 — CID 10143252

IUPAC2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(Cc2cccc(OC(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClF3NO5/c1-15-22(13-17-4-3-5-20(12-17)36-16(2)26(34)35)23-14-21(37-27(29,30)31)10-11-24(23)32(15)25(33)18-6-8-19(28)9-7-18/h3-12,14,16H,13H2,1-2H3,(H,34,35)
InChIKeyYGIKSALMJUFCTG-UHFFFAOYSA-N
MW531.91 g/mol
LogP6.63
Rot. Bonds7

About 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid

2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid (PubChem CID 10143252) has the molecular formula C27H21ClF3NO5 and a molecular weight of 531.91 g/mol. Its IUPAC name is 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
PubChem CID10143252
Molecular FormulaC27H21ClF3NO5
Molecular Weight531.91 g/mol
Exact Mass531.11
IUPAC Name2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(Cc2cccc(OC(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClF3NO5/c1-15-22(13-17-4-3-5-20(12-17)36-16(2)26(34)35)23-14-21(37-27(29,30)31)10-11-24(23)32(15)25(33)18-6-8-19(28)9-7-18/h3-12,14,16H,13H2,1-2H3,(H,34,35)
InChIKeyYGIKSALMJUFCTG-UHFFFAOYSA-N
XLogP6.63
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.91
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic 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-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid
CID 10184159
2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 78018818
(2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 10119125
2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol
CID 142110872
(3-benzyl-2,5-dimethylindol-1-yl)-(4-chlorophenyl)methanone
CID 11211027
[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 68880111
(2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818371
3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid
CID 71165173
(2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid
CID 69315549
N-butan-2-yl-2-[5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide
CID 69487707
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid (CID 10143252) is 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid is Cc1c(Cc2cccc(OC(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
The InChIKey is YGIKSALMJUFCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3NO5/c1-15-22(13-17-4-3-5-20(12-17)36-16(2)26(34)35)23-14-21(37-27(29,30)31)10-11-24(23)32(15)25(33)18-6-8-19(28)9-7-18/h3-12,14,16H,13H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid has a molecular weight of 531.91 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 10143252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).