N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide

C26H20IN3O3 — CID 1080185

IUPACN-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(=O)n1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C26H20IN3O3/c1-17(31)30-16-19(22-9-5-6-10-24(22)30)15-23(29-25(32)18-7-3-2-4-8-18)26(33)28-21-13-11-20(27)12-14-21/h2-16H,1H3,(H,28,33)(H,29,32)/b23-15+
InChIKeyQDUFKWVTASCGHH-HZHRSRAPSA-N
MW549.37 g/mol
LogP5.32
Rot. Bonds5

About N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1080185) has the molecular formula C26H20IN3O3 and a molecular weight of 549.37 g/mol. Its IUPAC name is N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1080185
Molecular FormulaC26H20IN3O3
Molecular Weight549.37 g/mol
Exact Mass549.05
IUPAC NameN-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(=O)n1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C26H20IN3O3/c1-17(31)30-16-19(22-9-5-6-10-24(22)30)15-23(29-25(32)18-7-3-2-4-8-18)26(33)28-21-13-11-20(27)12-14-21/h2-16H,1H3,(H,28,33)(H,29,32)/b23-15+
InChIKeyQDUFKWVTASCGHH-HZHRSRAPSA-N
XLogP5.32
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.37
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1108518
N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2840472
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240
N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189600
N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22193451
N-[4-[(1-acetylindol-3-yl)methylideneamino]phenyl]acetamide
CID 849604
1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
CID 744373
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385712
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665285
N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22783738

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 1080185) is N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)n1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(I)cc2)c2ccccc21.
What is the InChIKey of N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QDUFKWVTASCGHH-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H20IN3O3/c1-17(31)30-16-19(22-9-5-6-10-24(22)30)15-23(29-25(32)18-7-3-2-4-8-18)26(33)28-21-13-11-20(27)12-14-21/h2-16H,1H3,(H,28,33)(H,29,32)/b23-15+.
What are the key properties of N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 549.37 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1-acetylindol-3-yl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1080185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).