(3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one

C25H31ClFNOSi — CID 134955212

IUPAC(3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one
SMILESCC(C)[Si](/C(Cl)=C1\C(=O)N(Cc2ccccc2)c2ccc(F)cc21)(C(C)C)C(C)C
InChIInChI=1S/C25H31ClFNOSi/c1-16(2)30(17(3)4,18(5)6)24(26)23-21-14-20(27)12-13-22(21)28(25(23)29)15-19-10-8-7-9-11-19/h7-14,16-18H,15H2,1-6H3/b24-23-
InChIKeyFREOGNJIUYEXPO-VHXPQNKSSA-N
MW444.07 g/mol
LogP7.54
Rot. Bonds6

About (3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one

(3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one (PubChem CID 134955212) has the molecular formula C25H31ClFNOSi and a molecular weight of 444.07 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one
PubChem CID134955212
Molecular FormulaC25H31ClFNOSi
Molecular Weight444.07 g/mol
Exact Mass443.18
IUPAC Name(3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one
SMILESCC(C)[Si](/C(Cl)=C1\C(=O)N(Cc2ccccc2)c2ccc(F)cc21)(C(C)C)C(C)C
InChIInChI=1S/C25H31ClFNOSi/c1-16(2)30(17(3)4,18(5)6)24(26)23-21-14-20(27)12-13-22(21)28(25(23)29)15-19-10-8-7-9-11-19/h7-14,16-18H,15H2,1-6H3/b24-23-
InChIKeyFREOGNJIUYEXPO-VHXPQNKSSA-N
XLogP7.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.07
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one?
The IUPAC name of (3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one (CID 134955212) is (3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one?
The canonical SMILES for (3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one is CC(C)[Si](/C(Cl)=C1\C(=O)N(Cc2ccccc2)c2ccc(F)cc21)(C(C)C)C(C)C.
What is the InChIKey of (3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one?
The InChIKey is FREOGNJIUYEXPO-VHXPQNKSSA-N. The full InChI is InChI=1S/C25H31ClFNOSi/c1-16(2)30(17(3)4,18(5)6)24(26)23-21-14-20(27)12-13-22(21)28(25(23)29)15-19-10-8-7-9-11-19/h7-14,16-18H,15H2,1-6H3/b24-23-.
What are the key properties of (3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one?
(3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one has a molecular weight of 444.07 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[chloro-tri(propan-2-yl)silylmethylidene]-5-fluoroindol-2-one is sourced from PubChem (CID 134955212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).