4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile

C26H29N3O — CID 118078592

IUPAC4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(C(C)C)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C26H29N3O/c1-18(2)21-9-12-23-24(15-21)29(22-10-7-20(16-27)8-11-22)19(3)26(23)25(30)17-28-13-5-4-6-14-28/h7-12,15,18H,4-6,13-14,17H2,1-3H3
InChIKeyDNMHZMZKKRGVPC-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.60
Rot. Bonds5

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

4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile (PubChem CID 118078592) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile
PubChem CID118078592
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(C(C)C)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C26H29N3O/c1-18(2)21-9-12-23-24(15-21)29(22-10-7-20(16-27)8-11-22)19(3)26(23)25(30)17-28-13-5-4-6-14-28/h7-12,15,18H,4-6,13-14,17H2,1-3H3
InChIKeyDNMHZMZKKRGVPC-UHFFFAOYSA-N
XLogP5.60
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile?
The IUPAC name of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile (CID 118078592) is 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2ccc(C(C)C)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile?
The InChIKey is DNMHZMZKKRGVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-18(2)21-9-12-23-24(15-21)29(22-10-7-20(16-27)8-11-22)19(3)26(23)25(30)17-28-13-5-4-6-14-28/h7-12,15,18H,4-6,13-14,17H2,1-3H3.
What are the key properties of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile?
4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile has a molecular weight of 399.54 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-propan-2-ylindol-1-yl]benzonitrile is sourced from PubChem (CID 118078592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).