4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol

C14H15F3N2O5S — CID 11596030

IUPAC4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol
SMILESCC(O)(CCS(C)(=O)=O)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C14H15F3N2O5S/c1-13(20,3-4-25(2,23)24)12-6-8-5-11(19(21)22)9(14(15,16)17)7-10(8)18-12/h5-7,18,20H,3-4H2,1-2H3
InChIKeyZOWZMTOXMAIJLS-UHFFFAOYSA-N
MW380.34 g/mol
LogP2.74
Rot. Bonds5

About 4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol

4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol (PubChem CID 11596030) has the molecular formula C14H15F3N2O5S and a molecular weight of 380.34 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol.

Molecular Properties

Compound Name4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol
PubChem CID11596030
Molecular FormulaC14H15F3N2O5S
Molecular Weight380.34 g/mol
Exact Mass380.07
IUPAC Name4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol
SMILESCC(O)(CCS(C)(=O)=O)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C14H15F3N2O5S/c1-13(20,3-4-25(2,23)24)12-6-8-5-11(19(21)22)9(14(15,16)17)7-10(8)18-12/h5-7,18,20H,3-4H2,1-2H3
InChIKeyZOWZMTOXMAIJLS-UHFFFAOYSA-N
XLogP2.74
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol?
The IUPAC name of 4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol (CID 11596030) is 4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol.
What is the SMILES notation for 4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol?
The canonical SMILES for 4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol is CC(O)(CCS(C)(=O)=O)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol?
The InChIKey is ZOWZMTOXMAIJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O5S/c1-13(20,3-4-25(2,23)24)12-6-8-5-11(19(21)22)9(14(15,16)17)7-10(8)18-12/h5-7,18,20H,3-4H2,1-2H3.
What are the key properties of 4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol?
4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol has a molecular weight of 380.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol is sourced from PubChem (CID 11596030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).