(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid

C26H19ClF4N2O5 — CID 69428151

IUPAC(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(Cl)cc1[C@]1(F)C(=O)N(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H19ClF4N2O5/c1-38-21-10-8-16(27)13-18(21)25(28)17-9-7-15(26(29,30)31)12-20(17)33(23(25)36)24(37)32-19(22(34)35)11-14-5-3-2-4-6-14/h2-10,12-13,19H,11H2,1H3,(H,32,37)(H,34,35)/t19-,25-/m0/s1
InChIKeyBLPFJBZFTUUMOO-DFBJGRDBSA-N
MW550.89 g/mol
LogP5.33
Rot. Bonds6

About (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 69428151) has the molecular formula C26H19ClF4N2O5 and a molecular weight of 550.89 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID69428151
Molecular FormulaC26H19ClF4N2O5
Molecular Weight550.89 g/mol
Exact Mass550.09
IUPAC Name(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(Cl)cc1[C@]1(F)C(=O)N(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H19ClF4N2O5/c1-38-21-10-8-16(27)13-18(21)25(28)17-9-7-15(26(29,30)31)12-20(17)33(23(25)36)24(37)32-19(22(34)35)11-14-5-3-2-4-6-14/h2-10,12-13,19H,11H2,1H3,(H,32,37)(H,34,35)/t19-,25-/m0/s1
InChIKeyBLPFJBZFTUUMOO-DFBJGRDBSA-N
XLogP5.33
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.89
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid
CID 69427073
(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid
CID 69427063
[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 3-methylbutanoate
CID 58787653
tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
CID 11363145
dibenzyl [(2R,3R,4S,5R,6R)-2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate
CID 90915553
(2R)-2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-3-phenylpropanoic acid
CID 119367488
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
CID 3454202
(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid
CID 167455419
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 166643841
3-[5-chloro-2-(tritritiomethoxy)phenyl]-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
CID 11079059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid (CID 69428151) is (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid is COc1ccc(Cl)cc1[C@]1(F)C(=O)N(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is BLPFJBZFTUUMOO-DFBJGRDBSA-N. The full InChI is InChI=1S/C26H19ClF4N2O5/c1-38-21-10-8-16(27)13-18(21)25(28)17-9-7-15(26(29,30)31)12-20(17)33(23(25)36)24(37)32-19(22(34)35)11-14-5-3-2-4-6-14/h2-10,12-13,19H,11H2,1H3,(H,32,37)(H,34,35)/t19-,25-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 550.89 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 69428151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).