4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile

C27H33N3O2 — CID 23444823

IUPAC4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile
SMILESCCOCCn1cc(C2CCN(CCCOc3ccc(C#N)cc3)CC2)c2ccccc21
InChIInChI=1S/C27H33N3O2/c1-2-31-19-17-30-21-26(25-6-3-4-7-27(25)30)23-12-15-29(16-13-23)14-5-18-32-24-10-8-22(20-28)9-11-24/h3-4,6-11,21,23H,2,5,12-19H2,1H3
InChIKeyIZMROOLMZKGUKD-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.20
Rot. Bonds10

About 4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 23444823) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID23444823
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile
SMILESCCOCCn1cc(C2CCN(CCCOc3ccc(C#N)cc3)CC2)c2ccccc21
InChIInChI=1S/C27H33N3O2/c1-2-31-19-17-30-21-26(25-6-3-4-7-27(25)30)23-12-15-29(16-13-23)14-5-18-32-24-10-8-22(20-28)9-11-24/h3-4,6-11,21,23H,2,5,12-19H2,1H3
InChIKeyIZMROOLMZKGUKD-UHFFFAOYSA-N
XLogP5.20
TPSA50.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile (CID 23444823) is 4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile is CCOCCn1cc(C2CCN(CCCOc3ccc(C#N)cc3)CC2)c2ccccc21.
What is the InChIKey of 4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is IZMROOLMZKGUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-2-31-19-17-30-21-26(25-6-3-4-7-27(25)30)23-12-15-29(16-13-23)14-5-18-32-24-10-8-22(20-28)9-11-24/h3-4,6-11,21,23H,2,5,12-19H2,1H3.
What are the key properties of 4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 431.58 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 23444823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).