2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid

C21H19Cl2F3N2O4S — CID 68588384

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2[nH]cc(C(F)(F)F)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H19Cl2F3N2O4S/c1-20(2,3)18(19(29)30)28(33(31,32)14-7-11(22)6-12(23)8-14)13-4-5-17-15(9-13)16(10-27-17)21(24,25)26/h4-10,18,27H,1-3H3,(H,29,30)
InChIKeyFCVDYWCLUXPAHI-UHFFFAOYSA-N
MW523.36 g/mol
LogP6.19
Rot. Bonds5

About 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68588384) has the molecular formula C21H19Cl2F3N2O4S and a molecular weight of 523.36 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68588384
Molecular FormulaC21H19Cl2F3N2O4S
Molecular Weight523.36 g/mol
Exact Mass522.04
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2[nH]cc(C(F)(F)F)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H19Cl2F3N2O4S/c1-20(2,3)18(19(29)30)28(33(31,32)14-7-11(22)6-12(23)8-14)13-4-5-17-15(9-13)16(10-27-17)21(24,25)26/h4-10,18,27H,1-3H3,(H,29,30)
InChIKeyFCVDYWCLUXPAHI-UHFFFAOYSA-N
XLogP6.19
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.36
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68588384) is 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(c1ccc2[nH]cc(C(F)(F)F)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is FCVDYWCLUXPAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O4S/c1-20(2,3)18(19(29)30)28(33(31,32)14-7-11(22)6-12(23)8-14)13-4-5-17-15(9-13)16(10-27-17)21(24,25)26/h4-10,18,27H,1-3H3,(H,29,30).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 523.36 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[3-(trifluoromethyl)-1H-indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68588384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).