4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile

C23H22FN3O — CID 118085902

IUPAC4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2c(F)cccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22FN3O/c1-16-22(21(28)15-26-12-3-2-4-13-26)23-19(24)6-5-7-20(23)27(16)18-10-8-17(14-25)9-11-18/h5-11H,2-4,12-13,15H2,1H3
InChIKeyFULWCQCKRLHMHN-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.62
Rot. Bonds4

About 4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile

4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile (PubChem CID 118085902) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
PubChem CID118085902
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2c(F)cccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22FN3O/c1-16-22(21(28)15-26-12-3-2-4-13-26)23-19(24)6-5-7-20(23)27(16)18-10-8-17(14-25)9-11-18/h5-11H,2-4,12-13,15H2,1H3
InChIKeyFULWCQCKRLHMHN-UHFFFAOYSA-N
XLogP4.62
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 4273754
CID 4273754
CID 10226340
CID 10226340
CID 10360860
CID 10360860
CID 74468
CID 74468
CID 44397502
CID 44397502
CID 118796439
CID 118796439
CID 44397436
CID 44397436
CID 44397465
CID 44397465
CID 44397516
CID 44397516
CID 44397635
CID 44397635
CID 44368310
CID 44368310
CID 24213095
CID 24213095

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The IUPAC name of 4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile (CID 118085902) is 4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2c(F)cccc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The InChIKey is FULWCQCKRLHMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-16-22(21(28)15-26-12-3-2-4-13-26)23-19(24)6-5-7-20(23)27(16)18-10-8-17(14-25)9-11-18/h5-11H,2-4,12-13,15H2,1H3.
What are the key properties of 4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile has a molecular weight of 375.45 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile is sourced from PubChem (CID 118085902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).