3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole

C23H19F3N2O4S — CID 69453522

IUPAC3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole
SMILESCC1(C)c2ccccc2N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N2O4S/c1-22(2)19-8-3-4-9-20(19)27(21(22)15-6-5-7-16(14-15)23(24,25)26)33(31,32)18-12-10-17(11-13-18)28(29)30/h3-14,21H,1-2H3
InChIKeyMRORBRQEDXKZSB-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.84
Rot. Bonds4

About 3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole

3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole (PubChem CID 69453522) has the molecular formula C23H19F3N2O4S and a molecular weight of 476.48 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole
PubChem CID69453522
Molecular FormulaC23H19F3N2O4S
Molecular Weight476.48 g/mol
Exact Mass476.10
IUPAC Name3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole
SMILESCC1(C)c2ccccc2N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N2O4S/c1-22(2)19-8-3-4-9-20(19)27(21(22)15-6-5-7-16(14-15)23(24,25)26)33(31,32)18-12-10-17(11-13-18)28(29)30/h3-14,21H,1-2H3
InChIKeyMRORBRQEDXKZSB-UHFFFAOYSA-N
XLogP5.84
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole?
The IUPAC name of 3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole (CID 69453522) is 3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole.
What is the SMILES notation for 3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole?
The canonical SMILES for 3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole is CC1(C)c2ccccc2N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole?
The InChIKey is MRORBRQEDXKZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4S/c1-22(2)19-8-3-4-9-20(19)27(21(22)15-6-5-7-16(14-15)23(24,25)26)33(31,32)18-12-10-17(11-13-18)28(29)30/h3-14,21H,1-2H3.
What are the key properties of 3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole?
3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole has a molecular weight of 476.48 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole is sourced from PubChem (CID 69453522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).