N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide

C27H25N5O2 — CID 124658282

IUPACN-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C27H25N5O2/c33-26(20-8-2-1-3-9-20)30-24(18-21-19-29-23-11-5-4-10-22(21)23)27(34)32-16-14-31(15-17-32)25-12-6-7-13-28-25/h1-13,18-19,29H,14-17H2,(H,30,33)/b24-18+
InChIKeyYGVJYMBCLAZOGW-HKOYGPOVSA-N
MW451.53 g/mol
LogP3.68
Rot. Bonds5

About N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide

N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide (PubChem CID 124658282) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide
PubChem CID124658282
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC NameN-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C27H25N5O2/c33-26(20-8-2-1-3-9-20)30-24(18-21-19-29-23-11-5-4-10-22(21)23)27(34)32-16-14-31(15-17-32)25-12-6-7-13-28-25/h1-13,18-19,29H,14-17H2,(H,30,33)/b24-18+
InChIKeyYGVJYMBCLAZOGW-HKOYGPOVSA-N
XLogP3.68
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658262
N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658281
[5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
CID 124656548
2-[2-(1H-indol-3-yl)ethylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109002295
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
N-[3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2875560
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
4-chloro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-indol-3-yl]benzamide
CID 46391888
N-[1-(2-hydroxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3132884
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19059636
N-[(2S,3S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 7613198

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide (CID 124658282) is N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide is O=C(N/C(=C/c1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1.
What is the InChIKey of N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide?
The InChIKey is YGVJYMBCLAZOGW-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H25N5O2/c33-26(20-8-2-1-3-9-20)30-24(18-21-19-29-23-11-5-4-10-22(21)23)27(34)32-16-14-31(15-17-32)25-12-6-7-13-28-25/h1-13,18-19,29H,14-17H2,(H,30,33)/b24-18+.
What are the key properties of N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide?
N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide has a molecular weight of 451.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 124658282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).