(E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine

C24H21FN2OS — CID 139188116

IUPAC(E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine
SMILESCO/N=C(\C)c1cn(Cc2ccccc2)c2ccc(F)c(Sc3ccccc3)c12
InChIInChI=1S/C24H21FN2OS/c1-17(26-28-2)20-16-27(15-18-9-5-3-6-10-18)22-14-13-21(25)24(23(20)22)29-19-11-7-4-8-12-19/h3-14,16H,15H2,1-2H3/b26-17+
InChIKeyWNPPLEQOAJHTKH-YZSQISJMSA-N
MW404.51 g/mol
LogP6.35
Rot. Bonds6

About (E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine

(E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine (PubChem CID 139188116) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine
PubChem CID139188116
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name(E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine
SMILESCO/N=C(\C)c1cn(Cc2ccccc2)c2ccc(F)c(Sc3ccccc3)c12
InChIInChI=1S/C24H21FN2OS/c1-17(26-28-2)20-16-27(15-18-9-5-3-6-10-18)22-14-13-21(25)24(23(20)22)29-19-11-7-4-8-12-19/h3-14,16H,15H2,1-2H3/b26-17+
InChIKeyWNPPLEQOAJHTKH-YZSQISJMSA-N
XLogP6.35
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine?
The IUPAC name of (E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine (CID 139188116) is (E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine.
What is the SMILES notation for (E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine?
The canonical SMILES for (E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine is CO/N=C(\C)c1cn(Cc2ccccc2)c2ccc(F)c(Sc3ccccc3)c12.
What is the InChIKey of (E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine?
The InChIKey is WNPPLEQOAJHTKH-YZSQISJMSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-17(26-28-2)20-16-27(15-18-9-5-3-6-10-18)22-14-13-21(25)24(23(20)22)29-19-11-7-4-8-12-19/h3-14,16H,15H2,1-2H3/b26-17+.
What are the key properties of (E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine?
(E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine has a molecular weight of 404.51 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine is sourced from PubChem (CID 139188116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).