N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide

C28H26FN5O2 — CID 3128073

IUPACN-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
SMILESCN(C)c1ccc(C=C(NC(=O)c2cccc(F)c2)C(=O)NN=Cc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C28H26FN5O2/c1-33(2)23-13-11-19(12-14-23)15-25(31-27(35)20-7-6-8-22(29)16-20)28(36)32-30-17-21-18-34(3)26-10-5-4-9-24(21)26/h4-18H,1-3H3,(H,31,35)(H,32,36)
InChIKeyWNDWDJJGGJHEES-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.30
Rot. Bonds7

About N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide

N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (PubChem CID 3128073) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
PubChem CID3128073
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC NameN-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
SMILESCN(C)c1ccc(C=C(NC(=O)c2cccc(F)c2)C(=O)NN=Cc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C28H26FN5O2/c1-33(2)23-13-11-19(12-14-23)15-25(31-27(35)20-7-6-8-22(29)16-20)28(36)32-30-17-21-18-34(3)26-10-5-4-9-24(21)26/h4-18H,1-3H3,(H,31,35)(H,32,36)
InChIKeyWNDWDJJGGJHEES-UHFFFAOYSA-N
XLogP4.30
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 135578933
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 43907119
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 136713177
2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3098276
N-[1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135684223
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5099487
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135900978
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2882258
N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129439649
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3096619
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135648606

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (CID 3128073) is N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is CN(C)c1ccc(C=C(NC(=O)c2cccc(F)c2)C(=O)NN=Cc2cn(C)c3ccccc23)cc1.
What is the InChIKey of N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The InChIKey is WNDWDJJGGJHEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-33(2)23-13-11-19(12-14-23)15-25(31-27(35)20-7-6-8-22(29)16-20)28(36)32-30-17-21-18-34(3)26-10-5-4-9-24(21)26/h4-18H,1-3H3,(H,31,35)(H,32,36).
What are the key properties of N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide has a molecular weight of 483.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 3128073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).