(3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one

C25H22N4O — CID 143823074

IUPAC(3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one
SMILES[H]/N=C(\C=C\c1ccncc1)c1ccc(/C=C2/C(=O)Nc3ccc(CC)cc32)cc1N
InChIInChI=1S/C25H22N4O/c1-2-16-5-8-24-20(13-16)21(25(30)29-24)14-18-3-6-19(23(27)15-18)22(26)7-4-17-9-11-28-12-10-17/h3-15,26H,2,27H2,1H3,(H,29,30)/b7-4+,21-14+,26-22+
InChIKeyFLXMRNSETOTTMB-OADYGXSSSA-N
MW394.48 g/mol
LogP4.80
Rot. Bonds5

About (3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one

(3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one (PubChem CID 143823074) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is (3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one
PubChem CID143823074
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name(3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one
SMILES[H]/N=C(\C=C\c1ccncc1)c1ccc(/C=C2/C(=O)Nc3ccc(CC)cc32)cc1N
InChIInChI=1S/C25H22N4O/c1-2-16-5-8-24-20(13-16)21(25(30)29-24)14-18-3-6-19(23(27)15-18)22(26)7-4-17-9-11-28-12-10-17/h3-15,26H,2,27H2,1H3,(H,29,30)/b7-4+,21-14+,26-22+
InChIKeyFLXMRNSETOTTMB-OADYGXSSSA-N
XLogP4.80
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one
CID 143823097
5-(2-chloroethyl)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 57001674
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584
5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
CID 57038442
5-ethyl-3-[(3-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57029849
(3E)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 17465083
[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate
CID 57037728
5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 57299624
5-ethyl-3-[(3-methyl-4,5,6,7-tetrahydro-1H-inden-2-yl)methylidene]-1H-indol-2-one
CID 57269409
3-[(3-chlorophenyl)methylidene]-5-diethylphosphoryl-1H-indol-2-one
CID 72510094
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819
(3E)-3-[(3,4-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 94468994

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one?
The IUPAC name of (3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one (CID 143823074) is (3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one is [H]/N=C(\C=C\c1ccncc1)c1ccc(/C=C2/C(=O)Nc3ccc(CC)cc32)cc1N.
What is the InChIKey of (3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one?
The InChIKey is FLXMRNSETOTTMB-OADYGXSSSA-N. The full InChI is InChI=1S/C25H22N4O/c1-2-16-5-8-24-20(13-16)21(25(30)29-24)14-18-3-6-19(23(27)15-18)22(26)7-4-17-9-11-28-12-10-17/h3-15,26H,2,27H2,1H3,(H,29,30)/b7-4+,21-14+,26-22+.
What are the key properties of (3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one?
(3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one has a molecular weight of 394.48 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one is sourced from PubChem (CID 143823074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).