2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol

C15H16ClF3N2O5S — CID 58121210

IUPAC2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol
SMILESCCC(O)(CS(=O)(=O)CC(F)(F)F)c1[nH]c2cc(C)c([N+](=O)[O-])cc2c1Cl
InChIInChI=1S/C15H16ClF3N2O5S/c1-3-14(22,6-27(25,26)7-15(17,18)19)13-12(16)9-5-11(21(23)24)8(2)4-10(9)20-13/h4-5,20,22H,3,6-7H2,1-2H3
InChIKeyMNGYOSSYHCRYJD-UHFFFAOYSA-N
MW428.82 g/mol
LogP3.61
Rot. Bonds6

About 2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol

2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol (PubChem CID 58121210) has the molecular formula C15H16ClF3N2O5S and a molecular weight of 428.82 g/mol. Its IUPAC name is 2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol
PubChem CID58121210
Molecular FormulaC15H16ClF3N2O5S
Molecular Weight428.82 g/mol
Exact Mass428.04
IUPAC Name2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol
SMILESCCC(O)(CS(=O)(=O)CC(F)(F)F)c1[nH]c2cc(C)c([N+](=O)[O-])cc2c1Cl
InChIInChI=1S/C15H16ClF3N2O5S/c1-3-14(22,6-27(25,26)7-15(17,18)19)13-12(16)9-5-11(21(23)24)8(2)4-10(9)20-13/h4-5,20,22H,3,6-7H2,1-2H3
InChIKeyMNGYOSSYHCRYJD-UHFFFAOYSA-N
XLogP3.61
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 53.61
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 2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol?
The IUPAC name of 2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol (CID 58121210) is 2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol.
What is the SMILES notation for 2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol?
The canonical SMILES for 2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol is CCC(O)(CS(=O)(=O)CC(F)(F)F)c1[nH]c2cc(C)c([N+](=O)[O-])cc2c1Cl.
What is the InChIKey of 2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol?
The InChIKey is MNGYOSSYHCRYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O5S/c1-3-14(22,6-27(25,26)7-15(17,18)19)13-12(16)9-5-11(21(23)24)8(2)4-10(9)20-13/h4-5,20,22H,3,6-7H2,1-2H3.
What are the key properties of 2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol?
2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol has a molecular weight of 428.82 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol is sourced from PubChem (CID 58121210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).