5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile

C28H36N4 — CID 20800768

IUPAC5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(Cc2cc3ccccc3n2C)CC1)c1ccccc1
InChIInChI=1S/C28H36N4/c1-23(2)28(22-29,25-11-5-4-6-12-25)14-9-15-31-16-18-32(19-17-31)21-26-20-24-10-7-8-13-27(24)30(26)3/h4-8,10-13,20,23H,9,14-19,21H2,1-3H3
InChIKeyMFYCIQHHNGMUBN-UHFFFAOYSA-N
MW428.62 g/mol
LogP5.19
Rot. Bonds8

About 5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile

5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile (PubChem CID 20800768) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile
PubChem CID20800768
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC Name5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(Cc2cc3ccccc3n2C)CC1)c1ccccc1
InChIInChI=1S/C28H36N4/c1-23(2)28(22-29,25-11-5-4-6-12-25)14-9-15-31-16-18-32(19-17-31)21-26-20-24-10-7-8-13-27(24)30(26)3/h4-8,10-13,20,23H,9,14-19,21H2,1-3H3
InChIKeyMFYCIQHHNGMUBN-UHFFFAOYSA-N
XLogP5.19
TPSA35.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile (CID 20800768) is 5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile is CC(C)C(C#N)(CCCN1CCN(Cc2cc3ccccc3n2C)CC1)c1ccccc1.
What is the InChIKey of 5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile?
The InChIKey is MFYCIQHHNGMUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4/c1-23(2)28(22-29,25-11-5-4-6-12-25)14-9-15-31-16-18-32(19-17-31)21-26-20-24-10-7-8-13-27(24)30(26)3/h4-8,10-13,20,23H,9,14-19,21H2,1-3H3.
What are the key properties of 5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile?
5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile has a molecular weight of 428.62 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 20800768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).