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

C27H27N5O — CID 118190897

IUPAC3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESCc1ccn(-c2ccc(N3CCN(CCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIInChI=1S/C27H27N5O/c1-20-8-11-32(27(33)16-20)24-5-3-23(4-6-24)31-14-12-30(13-15-31)10-9-22-19-29-26-7-2-21(18-28)17-25(22)26/h2-8,11,16-17,19,29H,9-10,12-15H2,1H3
InChIKeyUPHXZOXRHLQRAZ-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.86
Rot. Bonds5

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

3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile (PubChem CID 118190897) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
PubChem CID118190897
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESCc1ccn(-c2ccc(N3CCN(CCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIInChI=1S/C27H27N5O/c1-20-8-11-32(27(33)16-20)24-5-3-23(4-6-24)31-14-12-30(13-15-31)10-9-22-19-29-26-7-2-21(18-28)17-25(22)26/h2-8,11,16-17,19,29H,9-10,12-15H2,1H3
InChIKeyUPHXZOXRHLQRAZ-UHFFFAOYSA-N
XLogP3.86
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.86
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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Related Compounds

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3-(3-(4-(4-(5-oxo-1,6-naphthyridin-6(5H)-yl)phenyl)piperazin-1-yl)propyl)-1H-indole-5-carbonitrile
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5-Vinyl-3-pyridinecarbonitrile, 38
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile (CID 118190897) is 3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile is Cc1ccn(-c2ccc(N3CCN(CCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1.
What is the InChIKey of 3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The InChIKey is UPHXZOXRHLQRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-20-8-11-32(27(33)16-20)24-5-3-23(4-6-24)31-14-12-30(13-15-31)10-9-22-19-29-26-7-2-21(18-28)17-25(22)26/h2-8,11,16-17,19,29H,9-10,12-15H2,1H3.
What are the key properties of 3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile has a molecular weight of 437.55 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(4-methyl-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118190897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).