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

N-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide
CID 118086093
N-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-5-yl]-N-methylacetamide
CID 155162030
4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 118078513
4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 155162027
4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 140919680
3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide
CID 118078533
2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid
CID 118078551
N-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]-2,2-dimethylpropanamide
CID 118085834
4-[2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzamide
CID 118085809
tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166966310
(E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide
CID 155162130
1-[6-(aminomethyl)-2-methyl-1-(4-methylphenyl)indol-3-yl]-2-piperidin-1-ylethanone
CID 118086016

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).