4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile

C25H30N4O — CID 129055593

IUPAC4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCCN(CC1CCCN(Cc2ccc(C#N)cc2)C1)C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H30N4O/c1-2-29(25(30)24-14-22-7-3-4-8-23(22)27-24)18-21-6-5-13-28(17-21)16-20-11-9-19(15-26)10-12-20/h3-4,7-12,14,21,25,27,30H,2,5-6,13,16-18H2,1H3
InChIKeyAWLFFOSDZMHHAB-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.26
Rot. Bonds7

About 4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile

4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 129055593) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID129055593
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCCN(CC1CCCN(Cc2ccc(C#N)cc2)C1)C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H30N4O/c1-2-29(25(30)24-14-22-7-3-4-8-23(22)27-24)18-21-6-5-13-28(17-21)16-20-11-9-19(15-26)10-12-20/h3-4,7-12,14,21,25,27,30H,2,5-6,13,16-18H2,1H3
InChIKeyAWLFFOSDZMHHAB-UHFFFAOYSA-N
XLogP4.26
TPSA66.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile (CID 129055593) is 4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile is CCN(CC1CCCN(Cc2ccc(C#N)cc2)C1)C(O)c1cc2ccccc2[nH]1.
What is the InChIKey of 4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is AWLFFOSDZMHHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-2-29(25(30)24-14-22-7-3-4-8-23(22)27-24)18-21-6-5-13-28(17-21)16-20-11-9-19(15-26)10-12-20/h3-4,7-12,14,21,25,27,30H,2,5-6,13,16-18H2,1H3.
What are the key properties of 4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile?
4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 402.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[ethyl-[hydroxy(1H-indol-2-yl)methyl]amino]methyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129055593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).