3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile

C27H27N5 — CID 10112939

IUPAC3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C3=CCC(N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIInChI=1S/C27H27N5/c28-17-19-4-9-26-23(16-19)24(18-30-26)20-5-7-21(8-6-20)31-12-14-32(15-13-31)27-3-1-2-25-22(27)10-11-29-25/h1-5,9-11,16,18,21,29-30H,6-8,12-15H2
InChIKeyOZGLYAGDXDOWME-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.28
Rot. Bonds3

About 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile

3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile (PubChem CID 10112939) has the molecular formula C27H27N5 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile
PubChem CID10112939
Molecular FormulaC27H27N5
Molecular Weight421.55 g/mol
Exact Mass421.23
IUPAC Name3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C3=CCC(N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIInChI=1S/C27H27N5/c28-17-19-4-9-26-23(16-19)24(18-30-26)20-5-7-21(8-6-20)31-12-14-32(15-13-31)27-3-1-2-25-22(27)10-11-29-25/h1-5,9-11,16,18,21,29-30H,6-8,12-15H2
InChIKeyOZGLYAGDXDOWME-UHFFFAOYSA-N
XLogP5.28
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile (CID 10112939) is 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C3=CCC(N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile?
The InChIKey is OZGLYAGDXDOWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5/c28-17-19-4-9-26-23(16-19)24(18-30-26)20-5-7-21(8-6-20)31-12-14-32(15-13-31)27-3-1-2-25-22(27)10-11-29-25/h1-5,9-11,16,18,21,29-30H,6-8,12-15H2.
What are the key properties of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile?
3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile has a molecular weight of 421.55 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexen-1-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 10112939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).