4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile

C23H22FN3O — CID 118085818

IUPAC4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(F)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22FN3O/c1-16-23(22(28)15-26-11-3-2-4-12-26)20-10-7-18(24)13-21(20)27(16)19-8-5-17(14-25)6-9-19/h5-10,13H,2-4,11-12,15H2,1H3
InChIKeyRRAHECFKRGXWAG-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.62
Rot. Bonds4

About 4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile

4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile (PubChem CID 118085818) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
PubChem CID118085818
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(F)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22FN3O/c1-16-23(22(28)15-26-11-3-2-4-12-26)20-10-7-18(24)13-21(20)27(16)19-8-5-17(14-25)6-9-19/h5-10,13H,2-4,11-12,15H2,1H3
InChIKeyRRAHECFKRGXWAG-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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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The IUPAC name of 4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile (CID 118085818) is 4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The canonical SMILES for 4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2ccc(F)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The InChIKey is RRAHECFKRGXWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-16-23(22(28)15-26-11-3-2-4-12-26)20-10-7-18(24)13-21(20)27(16)19-8-5-17(14-25)6-9-19/h5-10,13H,2-4,11-12,15H2,1H3.
What are the key properties of 4-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
4-[6-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-[6-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile is sourced from PubChem (CID 118085818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).