(3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one

C19H10BrF2NOS — CID 154877312

IUPAC(3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2c(F)ccc(Br)c2/C1=C\c1ccc(-c2ccccc2F)s1
InChIInChI=1S/C19H10BrF2NOS/c20-13-6-7-15(22)18-17(13)12(19(24)23-18)9-10-5-8-16(25-10)11-3-1-2-4-14(11)21/h1-9H,(H,23,24)/b12-9+
InChIKeyKHFMMDIWLJGUMT-FMIVXFBMSA-N
MW418.26 g/mol
LogP5.95
Rot. Bonds2

About (3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one

(3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one (PubChem CID 154877312) has the molecular formula C19H10BrF2NOS and a molecular weight of 418.26 g/mol. Its IUPAC name is (3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one
PubChem CID154877312
Molecular FormulaC19H10BrF2NOS
Molecular Weight418.26 g/mol
Exact Mass416.96
IUPAC Name(3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2c(F)ccc(Br)c2/C1=C\c1ccc(-c2ccccc2F)s1
InChIInChI=1S/C19H10BrF2NOS/c20-13-6-7-15(22)18-17(13)12(19(24)23-18)9-10-5-8-16(25-10)11-3-1-2-4-14(11)21/h1-9H,(H,23,24)/b12-9+
InChIKeyKHFMMDIWLJGUMT-FMIVXFBMSA-N
XLogP5.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.26
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one (CID 154877312) is (3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one is O=C1Nc2c(F)ccc(Br)c2/C1=C\c1ccc(-c2ccccc2F)s1.
What is the InChIKey of (3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is KHFMMDIWLJGUMT-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H10BrF2NOS/c20-13-6-7-15(22)18-17(13)12(19(24)23-18)9-10-5-8-16(25-10)11-3-1-2-4-14(11)21/h1-9H,(H,23,24)/b12-9+.
What are the key properties of (3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one?
(3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 418.26 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-bromo-7-fluoro-3-[[5-(2-fluorophenyl)thiophen-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 154877312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).