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

C28H31N5 — CID 12019526

IUPAC3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
SMILESCn1cc(C2CCC(N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C28H31N5/c1-31-19-25(24-17-20(18-29)5-10-27(24)31)21-6-8-22(9-7-21)32-13-15-33(16-14-32)28-4-2-3-26-23(28)11-12-30-26/h2-5,10-12,17,19,21-22,30H,6-9,13-16H2,1H3
InChIKeyOTRPSWLBRPYFGX-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.38
Rot. Bonds3

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

3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile (PubChem CID 12019526) has the molecular formula C28H31N5 and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
PubChem CID12019526
Molecular FormulaC28H31N5
Molecular Weight437.59 g/mol
Exact Mass437.26
IUPAC Name3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
SMILESCn1cc(C2CCC(N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C28H31N5/c1-31-19-25(24-17-20(18-29)5-10-27(24)31)21-6-8-22(9-7-21)32-13-15-33(16-14-32)28-4-2-3-26-23(28)11-12-30-26/h2-5,10-12,17,19,21-22,30H,6-9,13-16H2,1H3
InChIKeyOTRPSWLBRPYFGX-UHFFFAOYSA-N
XLogP5.38
TPSA50.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile (CID 12019526) is 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile is Cn1cc(C2CCC(N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21.
What is the InChIKey of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The InChIKey is OTRPSWLBRPYFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5/c1-31-19-25(24-17-20(18-29)5-10-27(24)31)21-6-8-22(9-7-21)32-13-15-33(16-14-32)28-4-2-3-26-23(28)11-12-30-26/h2-5,10-12,17,19,21-22,30H,6-9,13-16H2,1H3.
What are the key properties of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile has a molecular weight of 437.59 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile is sourced from PubChem (CID 12019526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).