3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile

C30H35N5 — CID 10226822

IUPAC3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile
SMILESCC(C)n1cc(C2CCC(N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C30H35N5/c1-21(2)35-20-27(26-18-22(19-31)6-11-30(26)35)23-7-9-24(10-8-23)33-14-16-34(17-15-33)29-5-3-4-28-25(29)12-13-32-28/h3-6,11-13,18,20-21,23-24,32H,7-10,14-17H2,1-2H3
InChIKeyRCJOXOPCIUQSKW-UHFFFAOYSA-N
MW465.65 g/mol
LogP6.42
Rot. Bonds4

About 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile

3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile (PubChem CID 10226822) has the molecular formula C30H35N5 and a molecular weight of 465.65 g/mol. Its IUPAC name is 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile
PubChem CID10226822
Molecular FormulaC30H35N5
Molecular Weight465.65 g/mol
Exact Mass465.29
IUPAC Name3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile
SMILESCC(C)n1cc(C2CCC(N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C30H35N5/c1-21(2)35-20-27(26-18-22(19-31)6-11-30(26)35)23-7-9-24(10-8-23)33-14-16-34(17-15-33)29-5-3-4-28-25(29)12-13-32-28/h3-6,11-13,18,20-21,23-24,32H,7-10,14-17H2,1-2H3
InChIKeyRCJOXOPCIUQSKW-UHFFFAOYSA-N
XLogP6.42
TPSA50.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.65
LogP ≤ 56.42
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-propan-2-ylindole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile (CID 10226822) is 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile is CC(C)n1cc(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-propan-2-ylindole-5-carbonitrile?
The InChIKey is RCJOXOPCIUQSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5/c1-21(2)35-20-27(26-18-22(19-31)6-11-30(26)35)23-7-9-24(10-8-23)33-14-16-34(17-15-33)29-5-3-4-28-25(29)12-13-32-28/h3-6,11-13,18,20-21,23-24,32H,7-10,14-17H2,1-2H3.
What are the key properties of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile?
3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-propan-2-ylindole-5-carbonitrile has a molecular weight of 465.65 g/mol, XLogP of 6.42, 4 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-propan-2-ylindole-5-carbonitrile is sourced from PubChem (CID 10226822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).