(E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine

C21H23FN4O2S — CID 71770822

IUPAC(E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCc1c(/C=N/N2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2S/c1-16-20(15-23-25-13-11-24(2)12-14-25)19-5-3-4-6-21(19)26(16)29(27,28)18-9-7-17(22)8-10-18/h3-10,15H,11-14H2,1-2H3/b23-15+
InChIKeyNDCYTSULTKHXSW-HZHRSRAPSA-N
MW414.51 g/mol
LogP2.91
Rot. Bonds4

About (E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine

(E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine (PubChem CID 71770822) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
PubChem CID71770822
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name(E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCc1c(/C=N/N2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2S/c1-16-20(15-23-25-13-11-24(2)12-14-25)19-5-3-4-6-21(19)26(16)29(27,28)18-9-7-17(22)8-10-18/h3-10,15H,11-14H2,1-2H3/b23-15+
InChIKeyNDCYTSULTKHXSW-HZHRSRAPSA-N
XLogP2.91
TPSA57.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine (CID 71770822) is (E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine is Cc1c(/C=N/N2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is NDCYTSULTKHXSW-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-16-20(15-23-25-13-11-24(2)12-14-25)19-5-3-4-6-21(19)26(16)29(27,28)18-9-7-17(22)8-10-18/h3-10,15H,11-14H2,1-2H3/b23-15+.
What are the key properties of (E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
(E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 414.51 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-fluorophenyl)sulfonyl-2-methylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 71770822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).