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

C27H31N3O — CID 155162027

IUPAC4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CC(C)C)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C27H31N3O/c1-19(2)15-22-9-12-24-25(16-22)30(23-10-7-21(17-28)8-11-23)20(3)27(24)26(31)18-29-13-5-4-6-14-29/h7-12,16,19H,4-6,13-15,18H2,1-3H3
InChIKeyGQYYUPJLQAEDBU-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.68
Rot. Bonds6

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

4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile (PubChem CID 155162027) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
PubChem CID155162027
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CC(C)C)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C27H31N3O/c1-19(2)15-22-9-12-24-25(16-22)30(23-10-7-21(17-28)8-11-23)20(3)27(24)26(31)18-29-13-5-4-6-14-29/h7-12,16,19H,4-6,13-15,18H2,1-3H3
InChIKeyGQYYUPJLQAEDBU-UHFFFAOYSA-N
XLogP5.68
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The IUPAC name of 4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile (CID 155162027) is 4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2ccc(CC(C)C)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The InChIKey is GQYYUPJLQAEDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-19(2)15-22-9-12-24-25(16-22)30(23-10-7-21(17-28)8-11-23)20(3)27(24)26(31)18-29-13-5-4-6-14-29/h7-12,16,19H,4-6,13-15,18H2,1-3H3.
What are the key properties of 4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile has a molecular weight of 413.57 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-(2-methylpropyl)-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile is sourced from PubChem (CID 155162027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).