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

C26H25FN4O2S — CID 71769190

IUPAC(E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H25FN4O2S/c1-29-15-17-30(18-16-29)28-19-24-23-9-5-6-10-25(23)31(26(24)20-7-3-2-4-8-20)34(32,33)22-13-11-21(27)12-14-22/h2-14,19H,15-18H2,1H3/b28-19+
InChIKeyBPURISIIOQRMLB-TURZUDJPSA-N
MW476.58 g/mol
LogP4.27
Rot. Bonds5

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

(E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine (PubChem CID 71769190) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is (E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
PubChem CID71769190
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC Name(E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H25FN4O2S/c1-29-15-17-30(18-16-29)28-19-24-23-9-5-6-10-25(23)31(26(24)20-7-3-2-4-8-20)34(32,33)22-13-11-21(27)12-14-22/h2-14,19H,15-18H2,1H3/b28-19+
InChIKeyBPURISIIOQRMLB-TURZUDJPSA-N
XLogP4.27
TPSA57.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.27
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-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine (CID 71769190) is (E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine is CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1.
What is the InChIKey of (E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is BPURISIIOQRMLB-TURZUDJPSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-29-15-17-30(18-16-29)28-19-24-23-9-5-6-10-25(23)31(26(24)20-7-3-2-4-8-20)34(32,33)22-13-11-21(27)12-14-22/h2-14,19H,15-18H2,1H3/b28-19+.
What are the key properties of (E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
(E)-1-[1-(4-fluorophenyl)sulfonyl-2-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 476.58 g/mol, XLogP of 4.27, 5 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-phenylindol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 71769190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).