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

C29H33N5 — CID 10275767

IUPAC1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile
SMILESCCn1cc(C2CCC(N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C29H33N5/c1-2-32-20-26(25-18-21(19-30)6-11-29(25)32)22-7-9-23(10-8-22)33-14-16-34(17-15-33)28-5-3-4-27-24(28)12-13-31-27/h3-6,11-13,18,20,22-23,31H,2,7-10,14-17H2,1H3
InChIKeyMOSKUJJUMANAJX-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.86
Rot. Bonds4

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

1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile (PubChem CID 10275767) has the molecular formula C29H33N5 and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile
PubChem CID10275767
Molecular FormulaC29H33N5
Molecular Weight451.62 g/mol
Exact Mass451.27
IUPAC Name1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile
SMILESCCn1cc(C2CCC(N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C29H33N5/c1-2-32-20-26(25-18-21(19-30)6-11-29(25)32)22-7-9-23(10-8-22)33-14-16-34(17-15-33)28-5-3-4-27-24(28)12-13-31-27/h3-6,11-13,18,20,22-23,31H,2,7-10,14-17H2,1H3
InChIKeyMOSKUJJUMANAJX-UHFFFAOYSA-N
XLogP5.86
TPSA50.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile?
The IUPAC name of 1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile (CID 10275767) is 1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile is CCn1cc(C2CCC(N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21.
What is the InChIKey of 1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile?
The InChIKey is MOSKUJJUMANAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5/c1-2-32-20-26(25-18-21(19-30)6-11-29(25)32)22-7-9-23(10-8-22)33-14-16-34(17-15-33)28-5-3-4-27-24(28)12-13-31-27/h3-6,11-13,18,20,22-23,31H,2,7-10,14-17H2,1H3.
What are the key properties of 1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile?
1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile has a molecular weight of 451.62 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile is sourced from PubChem (CID 10275767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).