(2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid

C27H21ClF3NO6 — CID 69321687

IUPAC(2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(-c3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C27H21ClF3NO6/c1-14-24(25(33)16-4-6-17(36-3)7-5-16)20-10-8-19(38-27(29,30)31)13-22(20)32(14)23-12-18(9-11-21(23)28)37-15(2)26(34)35/h4-13,15H,1-3H3,(H,34,35)/t15-/m0/s1
InChIKeyCEZIIBKHFGQQSV-HNNXBMFYSA-N
MW547.91 g/mol
LogP6.58
Rot. Bonds8

About (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid

(2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid (PubChem CID 69321687) has the molecular formula C27H21ClF3NO6 and a molecular weight of 547.91 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
PubChem CID69321687
Molecular FormulaC27H21ClF3NO6
Molecular Weight547.91 g/mol
Exact Mass547.10
IUPAC Name(2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(-c3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C27H21ClF3NO6/c1-14-24(25(33)16-4-6-17(36-3)7-5-16)20-10-8-19(38-27(29,30)31)13-22(20)32(14)23-12-18(9-11-21(23)28)37-15(2)26(34)35/h4-13,15H,1-3H3,(H,34,35)/t15-/m0/s1
InChIKeyCEZIIBKHFGQQSV-HNNXBMFYSA-N
XLogP6.58
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid (CID 69321687) is (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid is COc1ccc(C(=O)c2c(C)n(-c3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3cc(OC(F)(F)F)ccc23)cc1.
What is the InChIKey of (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
The InChIKey is CEZIIBKHFGQQSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H21ClF3NO6/c1-14-24(25(33)16-4-6-17(36-3)7-5-16)20-10-8-19(38-27(29,30)31)13-22(20)32(14)23-12-18(9-11-21(23)28)37-15(2)26(34)35/h4-13,15H,1-3H3,(H,34,35)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid?
(2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid has a molecular weight of 547.91 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 69321687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).