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

C25H27N3O2 — CID 118078513

IUPAC4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CCO)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H27N3O2/c1-18-25(24(30)17-27-12-3-2-4-13-27)22-10-7-19(11-14-29)15-23(22)28(18)21-8-5-20(16-26)6-9-21/h5-10,15,29H,2-4,11-14,17H2,1H3
InChIKeyCVWHZDDJJFUZSW-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.01
Rot. Bonds6

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

4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile (PubChem CID 118078513) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
PubChem CID118078513
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CCO)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C25H27N3O2/c1-18-25(24(30)17-27-12-3-2-4-13-27)22-10-7-19(11-14-29)15-23(22)28(18)21-8-5-20(16-26)6-9-21/h5-10,15,29H,2-4,11-14,17H2,1H3
InChIKeyCVWHZDDJJFUZSW-UHFFFAOYSA-N
XLogP4.01
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The IUPAC name of 4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile (CID 118078513) is 4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The canonical SMILES for 4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2ccc(CCO)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
The InChIKey is CVWHZDDJJFUZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-18-25(24(30)17-27-12-3-2-4-13-27)22-10-7-19(11-14-29)15-23(22)28(18)21-8-5-20(16-26)6-9-21/h5-10,15,29H,2-4,11-14,17H2,1H3.
What are the key properties of 4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile?
4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile has a molecular weight of 401.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-hydroxyethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile is sourced from PubChem (CID 118078513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).