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

C28H29N5O — CID 118191016

IUPAC3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESCc1ccn(-c2ccc(N3CCN(CCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIInChI=1S/C28H29N5O/c1-21-10-12-33(28(34)17-21)25-7-5-24(6-8-25)32-15-13-31(14-16-32)11-2-3-23-20-30-27-9-4-22(19-29)18-26(23)27/h4-10,12,17-18,20,30H,2-3,11,13-16H2,1H3
InChIKeyZFSJIUXITMYVHZ-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.25
Rot. Bonds6

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

3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile (PubChem CID 118191016) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
PubChem CID118191016
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESCc1ccn(-c2ccc(N3CCN(CCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIInChI=1S/C28H29N5O/c1-21-10-12-33(28(34)17-21)25-7-5-24(6-8-25)32-15-13-31(14-16-32)11-2-3-23-20-30-27-9-4-22(19-29)18-26(23)27/h4-10,12,17-18,20,30H,2-3,11,13-16H2,1H3
InChIKeyZFSJIUXITMYVHZ-UHFFFAOYSA-N
XLogP4.25
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile (CID 118191016) is 3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile is Cc1ccn(-c2ccc(N3CCN(CCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1.
What is the InChIKey of 3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The InChIKey is ZFSJIUXITMYVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-21-10-12-33(28(34)17-21)25-7-5-24(6-8-25)32-15-13-31(14-16-32)11-2-3-23-20-30-27-9-4-22(19-29)18-26(23)27/h4-10,12,17-18,20,30H,2-3,11,13-16H2,1H3.
What are the key properties of 3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile has a molecular weight of 451.57 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118191016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).