1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one

C22H21ClFNO — CID 58778566

IUPAC1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(/C=C/c2cn(C)c3ccc(F)cc23)c(Cl)c1
InChIInChI=1S/C22H21ClFNO/c1-14(2)22(26)11-15-4-5-16(20(23)10-15)6-7-17-13-25(3)21-9-8-18(24)12-19(17)21/h4-10,12-14H,11H2,1-3H3/b7-6+
InChIKeyDBOMJASPXKGAJR-VOTSOKGWSA-N
MW369.87 g/mol
LogP5.91
Rot. Bonds5

About 1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one

1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one (PubChem CID 58778566) has the molecular formula C22H21ClFNO and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one
PubChem CID58778566
Molecular FormulaC22H21ClFNO
Molecular Weight369.87 g/mol
Exact Mass369.13
IUPAC Name1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(/C=C/c2cn(C)c3ccc(F)cc23)c(Cl)c1
InChIInChI=1S/C22H21ClFNO/c1-14(2)22(26)11-15-4-5-16(20(23)10-15)6-7-17-13-25(3)21-9-8-18(24)12-19(17)21/h4-10,12-14H,11H2,1-3H3/b7-6+
InChIKeyDBOMJASPXKGAJR-VOTSOKGWSA-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

Analyze 1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one (CID 58778566) is 1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one is CC(C)C(=O)Cc1ccc(/C=C/c2cn(C)c3ccc(F)cc23)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one?
The InChIKey is DBOMJASPXKGAJR-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H21ClFNO/c1-14(2)22(26)11-15-4-5-16(20(23)10-15)6-7-17-13-25(3)21-9-8-18(24)12-19(17)21/h4-10,12-14H,11H2,1-3H3/b7-6+.
What are the key properties of 1-[3-chloro-4-[(E)-2-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one?
1-[3-chloro-4-[(E)-2-(5-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-(5-fluoro-1-methylindol-3-yl)ethenyl]phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 58778566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).