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

C25H25N3O — CID 118078549

IUPAC4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
SMILESC=Cc1ccc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C25H25N3O/c1-3-19-9-12-22-23(15-19)28(21-10-7-20(16-26)8-11-21)18(2)25(22)24(29)17-27-13-5-4-6-14-27/h3,7-12,15H,1,4-6,13-14,17H2,2H3
InChIKeyYCLZFKCTESRADM-UHFFFAOYSA-N
MW383.50 g/mol
LogP5.12
Rot. Bonds5

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

4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile (PubChem CID 118078549) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
PubChem CID118078549
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
SMILESC=Cc1ccc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C25H25N3O/c1-3-19-9-12-22-23(15-19)28(21-10-7-20(16-26)8-11-21)18(2)25(22)24(29)17-27-13-5-4-6-14-27/h3,7-12,15H,1,4-6,13-14,17H2,2H3
InChIKeyYCLZFKCTESRADM-UHFFFAOYSA-N
XLogP5.12
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The IUPAC name of 4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile (CID 118078549) is 4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The canonical SMILES for 4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile is C=Cc1ccc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of 4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The InChIKey is YCLZFKCTESRADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c1-3-19-9-12-22-23(15-19)28(21-10-7-20(16-26)8-11-21)18(2)25(22)24(29)17-27-13-5-4-6-14-27/h3,7-12,15H,1,4-6,13-14,17H2,2H3.
What are the key properties of 4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile has a molecular weight of 383.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile is sourced from PubChem (CID 118078549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).