(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid

C21H16ClF4N3O7 — CID 69427063

IUPAC(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid
SMILESCOc1ccc(Cl)cc1[C@]1(F)C(=O)N(NC(=O)N[C@@H](CC(=O)O)C(=O)O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H16ClF4N3O7/c1-36-15-5-3-10(22)7-12(15)20(23)11-4-2-9(21(24,25)26)6-14(11)29(18(20)34)28-19(35)27-13(17(32)33)8-16(30)31/h2-7,13H,8H2,1H3,(H,30,31)(H,32,33)(H2,27,28,35)/t13-,20-/m0/s1
InChIKeyZAEYKZVPMQKGPH-RBZFPXEDSA-N
MW533.82 g/mol
LogP3.07
Rot. Bonds7

About (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid

(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid (PubChem CID 69427063) has the molecular formula C21H16ClF4N3O7 and a molecular weight of 533.82 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid
PubChem CID69427063
Molecular FormulaC21H16ClF4N3O7
Molecular Weight533.82 g/mol
Exact Mass533.06
IUPAC Name(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid
SMILESCOc1ccc(Cl)cc1[C@]1(F)C(=O)N(NC(=O)N[C@@H](CC(=O)O)C(=O)O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H16ClF4N3O7/c1-36-15-5-3-10(22)7-12(15)20(23)11-4-2-9(21(24,25)26)6-14(11)29(18(20)34)28-19(35)27-13(17(32)33)8-16(30)31/h2-7,13H,8H2,1H3,(H,30,31)(H,32,33)(H2,27,28,35)/t13-,20-/m0/s1
InChIKeyZAEYKZVPMQKGPH-RBZFPXEDSA-N
XLogP3.07
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.82
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic 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-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid (CID 69427063) is (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid is COc1ccc(Cl)cc1[C@]1(F)C(=O)N(NC(=O)N[C@@H](CC(=O)O)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)indol-1-yl]carbamoylamino]butanedioic acid?
The InChIKey is ZAEYKZVPMQKGPH-RBZFPXEDSA-N. The full InChI is InChI=1S/C21H16ClF4N3O7/c1-36-15-5-3-10(22)7-12(15)20(23)11-4-2-9(21(24,25)26)6-14(11)29(18(20)34)28-19(35)27-13(17(32)33)8-16(30)31/h2-7,13H,8H2,1H3,(H,30,31)(H,32,33)(H2,27,28,35)/t13-,20-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid?
(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid has a molecular weight of 533.82 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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)indol-1-yl]carbamoylamino]butanedioic acid is sourced from PubChem (CID 69427063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).