N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide

C28H24N4O5 — CID 1366686

IUPACN-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCn1c(O)c(/N=N/C(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H24N4O5/c1-2-14-32-22-11-7-6-10-20(22)25(28(32)35)30-31-27(34)21(29-26(33)19-8-4-3-5-9-19)15-18-12-13-23-24(16-18)37-17-36-23/h3-13,15-16,35H,2,14,17H2,1H3,(H,29,33)/b21-15?,31-30+
InChIKeyXBPUFNMDCDFLPY-SVFYQBGISA-N
MW496.52 g/mol
LogP5.57
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1366686) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1366686
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCn1c(O)c(/N=N/C(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H24N4O5/c1-2-14-32-22-11-7-6-10-20(22)25(28(32)35)30-31-27(34)21(29-26(33)19-8-4-3-5-9-19)15-18-12-13-23-24(16-18)37-17-36-23/h3-13,15-16,35H,2,14,17H2,1H3,(H,29,33)/b21-15?,31-30+
InChIKeyXBPUFNMDCDFLPY-SVFYQBGISA-N
XLogP5.57
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3817377
N-[(Z)-3-[(5-bromo-2-hydroxy-1-propylindol-3-yl)diazenyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135936687
N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135419577
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135547272
N-[3-[[5-bromo-2-hydroxy-1-(2-phenylethyl)indol-3-yl]diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3767476
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide
CID 2592780
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2867392

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 1366686) is N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is CCCn1c(O)c(/N=N/C(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XBPUFNMDCDFLPY-SVFYQBGISA-N. The full InChI is InChI=1S/C28H24N4O5/c1-2-14-32-22-11-7-6-10-20(22)25(28(32)35)30-31-27(34)21(29-26(33)19-8-4-3-5-9-19)15-18-12-13-23-24(16-18)37-17-36-23/h3-13,15-16,35H,2,14,17H2,1H3,(H,29,33)/b21-15?,31-30+.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 496.52 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1366686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).