(3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one

C21H15ClN4O — CID 143823097

IUPAC(3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one
SMILES[H]/N=C(\c1cccnc1)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1N
InChIInChI=1S/C21H15ClN4O/c22-14-4-6-19-16(10-14)17(21(27)26-19)8-12-3-5-15(18(23)9-12)20(24)13-2-1-7-25-11-13/h1-11,24H,23H2,(H,26,27)/b17-8+,24-20+
InChIKeyHNPFTACUEBKEMI-JUJIDLIQSA-N
MW374.83 g/mol
LogP4.23
Rot. Bonds3

About (3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one

(3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one (PubChem CID 143823097) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is (3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one
PubChem CID143823097
Molecular FormulaC21H15ClN4O
Molecular Weight374.83 g/mol
Exact Mass374.09
IUPAC Name(3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one
SMILES[H]/N=C(\c1cccnc1)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1N
InChIInChI=1S/C21H15ClN4O/c22-14-4-6-19-16(10-14)17(21(27)26-19)8-12-3-5-15(18(23)9-12)20(24)13-2-1-7-25-11-13/h1-11,24H,23H2,(H,26,27)/b17-8+,24-20+
InChIKeyHNPFTACUEBKEMI-JUJIDLIQSA-N
XLogP4.23
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.23
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'}

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Related Compounds

3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one
CID 54458166
(3E)-3-[[3-amino-4-[(E)-3-pyridin-4-ylprop-2-enimidoyl]phenyl]methylidene]-5-ethyl-1H-indol-2-one
CID 143823074
5-chloro-3-[(3-fluorophenyl)methylidene]-1H-indol-2-one
CID 3252421
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
5-chloro-3-[(2,3-dichlorophenyl)methylidene]-1H-indol-2-one
CID 5133305
5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
CID 3943244
3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4605716
(3Z)-5-chloro-3-[(2-iodophenyl)methylidene]-1H-indol-2-one
CID 2688434
4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
CID 2338594
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
(3Z)-5-chloro-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one
CID 17404110
(3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one
CID 71245718

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one?
The IUPAC name of (3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one (CID 143823097) is (3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one is [H]/N=C(\c1cccnc1)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1N.
What is the InChIKey of (3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one?
The InChIKey is HNPFTACUEBKEMI-JUJIDLIQSA-N. The full InChI is InChI=1S/C21H15ClN4O/c22-14-4-6-19-16(10-14)17(21(27)26-19)8-12-3-5-15(18(23)9-12)20(24)13-2-1-7-25-11-13/h1-11,24H,23H2,(H,26,27)/b17-8+,24-20+.
What are the key properties of (3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one?
(3E)-3-[[3-amino-4-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one has a molecular weight of 374.83 g/mol, XLogP of 4.23, 3 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-(pyridine-3-carboximidoyl)phenyl]methylidene]-5-chloro-1H-indol-2-one is sourced from PubChem (CID 143823097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).