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

C22H21ClFNO — CID 58778377

IUPAC1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(/C=C/c2cn(C)c3cccc(F)c23)c(Cl)c1
InChIInChI=1S/C22H21ClFNO/c1-14(2)21(26)12-15-7-8-16(18(23)11-15)9-10-17-13-25(3)20-6-4-5-19(24)22(17)20/h4-11,13-14H,12H2,1-3H3/b10-9+
InChIKeyNPXACKVONLCXAQ-MDZDMXLPSA-N
MW369.87 g/mol
LogP5.91
Rot. Bonds5

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

1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one (PubChem CID 58778377) has the molecular formula C22H21ClFNO and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one
PubChem CID58778377
Molecular FormulaC22H21ClFNO
Molecular Weight369.87 g/mol
Exact Mass369.13
IUPAC Name1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(/C=C/c2cn(C)c3cccc(F)c23)c(Cl)c1
InChIInChI=1S/C22H21ClFNO/c1-14(2)21(26)12-15-7-8-16(18(23)11-15)9-10-17-13-25(3)20-6-4-5-19(24)22(17)20/h4-11,13-14H,12H2,1-3H3/b10-9+
InChIKeyNPXACKVONLCXAQ-MDZDMXLPSA-N
XLogP5.91
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.87
LogP ≤ 55.91
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]-3-methylbutan-2-one?
The IUPAC name of 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one (CID 58778377) is 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one is CC(C)C(=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]-3-methylbutan-2-one?
The InChIKey is NPXACKVONLCXAQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H21ClFNO/c1-14(2)21(26)12-15-7-8-16(18(23)11-15)9-10-17-13-25(3)20-6-4-5-19(24)22(17)20/h4-11,13-14H,12H2,1-3H3/b10-9+.
What are the key properties of 1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one?
1-[3-chloro-4-[(E)-2-(4-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one has a molecular weight of 369.87 g/mol, XLogP of 5.91, 5 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]-3-methylbutan-2-one is sourced from PubChem (CID 58778377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).