3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C29H31N5O — CID 118191015

IUPAC3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCc1ccn(-c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIInChI=1S/C29H31N5O/c1-22-11-13-34(29(35)18-22)26-8-6-25(7-9-26)33-16-14-32(15-17-33)12-3-2-4-24-21-31-28-10-5-23(20-30)19-27(24)28/h5-11,13,18-19,21,31H,2-4,12,14-17H2,1H3
InChIKeyHFYSALVEJKPMHH-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.64
Rot. Bonds7

About 3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 118191015) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID118191015
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCc1ccn(-c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIInChI=1S/C29H31N5O/c1-22-11-13-34(29(35)18-22)26-8-6-25(7-9-26)33-16-14-32(15-17-33)12-3-2-4-24-21-31-28-10-5-23(20-30)19-27(24)28/h5-11,13,18-19,21,31H,2-4,12,14-17H2,1H3
InChIKeyHFYSALVEJKPMHH-UHFFFAOYSA-N
XLogP4.64
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 118191015) is 3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is Cc1ccn(-c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1.
What is the InChIKey of 3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is HFYSALVEJKPMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-22-11-13-34(29(35)18-22)26-8-6-25(7-9-26)33-16-14-32(15-17-33)12-3-2-4-24-21-31-28-10-5-23(20-30)19-27(24)28/h5-11,13,18-19,21,31H,2-4,12,14-17H2,1H3.
What are the key properties of 3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 465.60 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118191015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).