1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole

C15H14F3N3O2S — CID 59468817

IUPAC1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole
SMILESCn1cnc(Cn2ccc3c(C(F)(F)F)cc(S(C)(=O)=O)cc32)c1
InChIInChI=1S/C15H14F3N3O2S/c1-20-7-10(19-9-20)8-21-4-3-12-13(15(16,17)18)5-11(6-14(12)21)24(2,22)23/h3-7,9H,8H2,1-2H3
InChIKeyIWRNMNBKVIRJLU-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.85
Rot. Bonds3

About 1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole

1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole (PubChem CID 59468817) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole
PubChem CID59468817
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole
SMILESCn1cnc(Cn2ccc3c(C(F)(F)F)cc(S(C)(=O)=O)cc32)c1
InChIInChI=1S/C15H14F3N3O2S/c1-20-7-10(19-9-20)8-21-4-3-12-13(15(16,17)18)5-11(6-14(12)21)24(2,22)23/h3-7,9H,8H2,1-2H3
InChIKeyIWRNMNBKVIRJLU-UHFFFAOYSA-N
XLogP2.85
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole?
The IUPAC name of 1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole (CID 59468817) is 1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole.
What is the SMILES notation for 1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole?
The canonical SMILES for 1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole is Cn1cnc(Cn2ccc3c(C(F)(F)F)cc(S(C)(=O)=O)cc32)c1.
What is the InChIKey of 1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole?
The InChIKey is IWRNMNBKVIRJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c1-20-7-10(19-9-20)8-21-4-3-12-13(15(16,17)18)5-11(6-14(12)21)24(2,22)23/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole?
1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole has a molecular weight of 357.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-4-yl)methyl]-6-methylsulfonyl-4-(trifluoromethyl)indole is sourced from PubChem (CID 59468817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).