4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile

C29H30N4O — CID 57040062

IUPAC4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCCN1C(=O)C(CCN2CCN(c3ccc(C#N)cc3)CC2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H30N4O/c1-2-33-27-11-7-6-10-26(27)29(28(33)34,24-8-4-3-5-9-24)16-17-31-18-20-32(21-19-31)25-14-12-23(22-30)13-15-25/h3-15H,2,16-21H2,1H3
InChIKeyJNHMDCWAHXLSSN-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.42
Rot. Bonds6

About 4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile

4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 57040062) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID57040062
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCCN1C(=O)C(CCN2CCN(c3ccc(C#N)cc3)CC2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H30N4O/c1-2-33-27-11-7-6-10-26(27)29(28(33)34,24-8-4-3-5-9-24)16-17-31-18-20-32(21-19-31)25-14-12-23(22-30)13-15-25/h3-15H,2,16-21H2,1H3
InChIKeyJNHMDCWAHXLSSN-UHFFFAOYSA-N
XLogP4.42
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile (CID 57040062) is 4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile is CCN1C(=O)C(CCN2CCN(c3ccc(C#N)cc3)CC2)(c2ccccc2)c2ccccc21.
What is the InChIKey of 4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is JNHMDCWAHXLSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-2-33-27-11-7-6-10-26(27)29(28(33)34,24-8-4-3-5-9-24)16-17-31-18-20-32(21-19-31)25-14-12-23(22-30)13-15-25/h3-15H,2,16-21H2,1H3.
What are the key properties of 4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile?
4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 450.59 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1-ethyl-2-oxo-3-phenylindol-3-yl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 57040062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).