(2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone

C25H20F3NO6S — CID 18438954

IUPAC(2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone
SMILESCOc1ccc(C(=O)c2c(C)n(S(=O)(=O)c3ccc(C)cc3)c3cc(OC(F)(F)F)ccc23)c(O)c1
InChIInChI=1S/C25H20F3NO6S/c1-14-4-8-18(9-5-14)36(32,33)29-15(2)23(24(31)20-11-6-16(34-3)13-22(20)30)19-10-7-17(12-21(19)29)35-25(26,27)28/h4-13,30H,1-3H3
InChIKeyASJLCLWVFRTODF-UHFFFAOYSA-N
MW519.50 g/mol
LogP5.34
Rot. Bonds6

About (2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone

(2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone (PubChem CID 18438954) has the molecular formula C25H20F3NO6S and a molecular weight of 519.50 g/mol. Its IUPAC name is (2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone
PubChem CID18438954
Molecular FormulaC25H20F3NO6S
Molecular Weight519.50 g/mol
Exact Mass519.10
IUPAC Name(2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone
SMILESCOc1ccc(C(=O)c2c(C)n(S(=O)(=O)c3ccc(C)cc3)c3cc(OC(F)(F)F)ccc23)c(O)c1
InChIInChI=1S/C25H20F3NO6S/c1-14-4-8-18(9-5-14)36(32,33)29-15(2)23(24(31)20-11-6-16(34-3)13-22(20)30)19-10-7-17(12-21(19)29)35-25(26,27)28/h4-13,30H,1-3H3
InChIKeyASJLCLWVFRTODF-UHFFFAOYSA-N
XLogP5.34
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone?
The IUPAC name of (2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone (CID 18438954) is (2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone.
What is the SMILES notation for (2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone?
The canonical SMILES for (2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone is COc1ccc(C(=O)c2c(C)n(S(=O)(=O)c3ccc(C)cc3)c3cc(OC(F)(F)F)ccc23)c(O)c1.
What is the InChIKey of (2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone?
The InChIKey is ASJLCLWVFRTODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO6S/c1-14-4-8-18(9-5-14)36(32,33)29-15(2)23(24(31)20-11-6-16(34-3)13-22(20)30)19-10-7-17(12-21(19)29)35-25(26,27)28/h4-13,30H,1-3H3.
What are the key properties of (2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone?
(2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone has a molecular weight of 519.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methoxyphenyl)-[2-methyl-1-(4-methylphenyl)sulfonyl-6-(trifluoromethoxy)indol-3-yl]methanone is sourced from PubChem (CID 18438954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).