4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile

C31H32N4O2 — CID 139422806

IUPAC4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
SMILESCN1CCC(Oc2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)CC1
InChIInChI=1S/C31H32N4O2/c1-35-17-14-25(15-18-35)37-26-11-12-27-28(21-34-29(27)19-26)31(36)30(24-5-3-2-4-6-24)33-16-13-22-7-9-23(20-32)10-8-22/h2-12,19,21,25,30,33-34H,13-18H2,1H3/t30-/m0/s1
InChIKeyHEVOBGUQPMCOCP-PMERELPUSA-N
MW492.62 g/mol
LogP5.27
Rot. Bonds9

About 4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile

4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (PubChem CID 139422806) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
PubChem CID139422806
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
SMILESCN1CCC(Oc2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)CC1
InChIInChI=1S/C31H32N4O2/c1-35-17-14-25(15-18-35)37-26-11-12-27-28(21-34-29(27)19-26)31(36)30(24-5-3-2-4-6-24)33-16-13-22-7-9-23(20-32)10-8-22/h2-12,19,21,25,30,33-34H,13-18H2,1H3/t30-/m0/s1
InChIKeyHEVOBGUQPMCOCP-PMERELPUSA-N
XLogP5.27
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (CID 139422806) is 4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is CN1CCC(Oc2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)CC1.
What is the InChIKey of 4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The InChIKey is HEVOBGUQPMCOCP-PMERELPUSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-35-17-14-25(15-18-35)37-26-11-12-27-28(21-34-29(27)19-26)31(36)30(24-5-3-2-4-6-24)33-16-13-22-7-9-23(20-32)10-8-22/h2-12,19,21,25,30,33-34H,13-18H2,1H3/t30-/m0/s1.
What are the key properties of 4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile has a molecular weight of 492.62 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S)-2-[6-(1-methylpiperidin-4-yl)oxy-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 139422806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).