4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde

C25H22N4O2 — CID 22135470

IUPAC4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc(/C=C3\C(=O)Nc4cccc(-c5ccncc5)c43)cc2)CC1
InChIInChI=1S/C25H22N4O2/c30-17-28-12-14-29(15-13-28)20-6-4-18(5-7-20)16-22-24-21(19-8-10-26-11-9-19)2-1-3-23(24)27-25(22)31/h1-11,16-17H,12-15H2,(H,27,31)/b22-16-
InChIKeyCZAUBYQCWWJRGY-JWGURIENSA-N
MW410.48 g/mol
LogP3.52
Rot. Bonds4

About 4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde

4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde (PubChem CID 22135470) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde
PubChem CID22135470
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc(/C=C3\C(=O)Nc4cccc(-c5ccncc5)c43)cc2)CC1
InChIInChI=1S/C25H22N4O2/c30-17-28-12-14-29(15-13-28)20-6-4-18(5-7-20)16-22-24-21(19-8-10-26-11-9-19)2-1-3-23(24)27-25(22)31/h1-11,16-17H,12-15H2,(H,27,31)/b22-16-
InChIKeyCZAUBYQCWWJRGY-JWGURIENSA-N
XLogP3.52
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde (CID 22135470) is 4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde is O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4cccc(-c5ccncc5)c43)cc2)CC1.
What is the InChIKey of 4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde?
The InChIKey is CZAUBYQCWWJRGY-JWGURIENSA-N. The full InChI is InChI=1S/C25H22N4O2/c30-17-28-12-14-29(15-13-28)20-6-4-18(5-7-20)16-22-24-21(19-8-10-26-11-9-19)2-1-3-23(24)27-25(22)31/h1-11,16-17H,12-15H2,(H,27,31)/b22-16-.
What are the key properties of 4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde?
4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde has a molecular weight of 410.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 22135470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).