N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C29H28N4O2 — CID 124658281

IUPACN-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H28N4O2/c34-28(23-11-5-2-6-12-23)31-27(19-24-20-30-26-14-8-7-13-25(24)26)29(35)33-17-15-32(16-18-33)21-22-9-3-1-4-10-22/h1-14,19-20,30H,15-18,21H2,(H,31,34)/b27-19+
InChIKeyICQJQZNGFLQVJL-ZXVVBBHZSA-N
MW464.57 g/mol
LogP4.28
Rot. Bonds6

About N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 124658281) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID124658281
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC NameN-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H28N4O2/c34-28(23-11-5-2-6-12-23)31-27(19-24-20-30-26-14-8-7-13-25(24)26)29(35)33-17-15-32(16-18-33)21-22-9-3-1-4-10-22/h1-14,19-20,30H,15-18,21H2,(H,31,34)/b27-19+
InChIKeyICQJQZNGFLQVJL-ZXVVBBHZSA-N
XLogP4.28
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1-(1H-indol-3-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]benzamide
CID 124658282
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide
CID 18524133
N-[(Z)-3-[4-[(Z)-2-benzamido-3-phenylprop-2-enoyl]piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 92982413
N-[3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2875560
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19059636
N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 124658214
N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059503
N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 124658230
N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315754
2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid
CID 171983393

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 124658281) is N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(N/C(=C/c1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ICQJQZNGFLQVJL-ZXVVBBHZSA-N. The full InChI is InChI=1S/C29H28N4O2/c34-28(23-11-5-2-6-12-23)31-27(19-24-20-30-26-14-8-7-13-25(24)26)29(35)33-17-15-32(16-18-33)21-22-9-3-1-4-10-22/h1-14,19-20,30H,15-18,21H2,(H,31,34)/b27-19+.
What are the key properties of N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 464.57 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 124658281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).