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

C21H16ClF4N3O7 — CID 69427063

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 CID: 69427063
• Molecular Formula: C21H16ClF4N3O7
• Molecular Weight: 533.82 g/mol
• Exact Mass: 533.06
• IUPAC Name: (2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid
• SMILES: 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
• InChI: 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
• InChIKey: ZAEYKZVPMQKGPH-RBZFPXEDSA-N
• XLogP: 3.07
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.82
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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).