1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one

C20H17ClFNO — CID 89385777

IUPAC1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(/C=C/c2cn(C)c3cccc(F)c23)c(Cl)c1
InChIInChI=1S/C20H17ClFNO/c1-13(24)10-14-6-7-15(17(21)11-14)8-9-16-12-23(2)19-5-3-4-18(22)20(16)19/h3-9,11-12H,10H2,1-2H3/b9-8+
InChIKeyVAHOELIIKZYHNK-CMDGGOBGSA-N
MW341.81 g/mol
LogP5.27
Rot. Bonds4

About 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one

1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one (PubChem CID 89385777) has the molecular formula C20H17ClFNO and a molecular weight of 341.81 g/mol. Its IUPAC name is 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one
PubChem CID89385777
Molecular FormulaC20H17ClFNO
Molecular Weight341.81 g/mol
Exact Mass341.10
IUPAC Name1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(/C=C/c2cn(C)c3cccc(F)c23)c(Cl)c1
InChIInChI=1S/C20H17ClFNO/c1-13(24)10-14-6-7-15(17(21)11-14)8-9-16-12-23(2)19-5-3-4-18(22)20(16)19/h3-9,11-12H,10H2,1-2H3/b9-8+
InChIKeyVAHOELIIKZYHNK-CMDGGOBGSA-N
XLogP5.27
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.81
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one?
The IUPAC name of 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one (CID 89385777) is 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one?
The canonical SMILES for 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one is CC(=O)Cc1ccc(/C=C/c2cn(C)c3cccc(F)c23)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one?
The InChIKey is VAHOELIIKZYHNK-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H17ClFNO/c1-13(24)10-14-6-7-15(17(21)11-14)8-9-16-12-23(2)19-5-3-4-18(22)20(16)19/h3-9,11-12H,10H2,1-2H3/b9-8+.
What are the key properties of 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one?
1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one has a molecular weight of 341.81 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]propan-2-one is sourced from PubChem (CID 89385777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).