3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one

C23H15ClN4O — CID 175029561

IUPAC3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=Cc1ccc(-c2cn(-c3cccc(Cl)c3)nn2)cc1
InChIInChI=1S/C23H15ClN4O/c24-17-4-3-5-18(13-17)28-14-22(26-27-28)16-10-8-15(9-11-16)12-20-19-6-1-2-7-21(19)25-23(20)29/h1-14H,(H,25,29)
InChIKeyRYMMABXZXPTDNO-UHFFFAOYSA-N
MW398.85 g/mol
LogP5.08
Rot. Bonds3

About 3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one

3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one (PubChem CID 175029561) has the molecular formula C23H15ClN4O and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one
PubChem CID175029561
Molecular FormulaC23H15ClN4O
Molecular Weight398.85 g/mol
Exact Mass398.09
IUPAC Name3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=Cc1ccc(-c2cn(-c3cccc(Cl)c3)nn2)cc1
InChIInChI=1S/C23H15ClN4O/c24-17-4-3-5-18(13-17)28-14-22(26-27-28)16-10-8-15(9-11-16)12-20-19-6-1-2-7-21(19)25-23(20)29/h1-14H,(H,25,29)
InChIKeyRYMMABXZXPTDNO-UHFFFAOYSA-N
XLogP5.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-fluoro-3-[[4-[1-(3-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one
CID 150194658
3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile
CID 151250572
(3Z)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 5398219
5-fluoro-3-[[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one
CID 164620839
(3Z)-3-benzylidene-6-chloro-1H-indol-2-one
CID 962904
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006
(3Z)-3-[(4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 2379240
3-[[4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]-1,3-benzoxazol-2-yl]phenyl]methylidene]-1H-indol-2-one
CID 76839926
3-[(4-chlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 56989643
(3Z)-3-[(3,4-dimethylphenyl)methylidene]-1H-indol-2-one
CID 58923998
(3E)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 17465083
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one (CID 175029561) is 3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2C1=Cc1ccc(-c2cn(-c3cccc(Cl)c3)nn2)cc1.
What is the InChIKey of 3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is RYMMABXZXPTDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O/c24-17-4-3-5-18(13-17)28-14-22(26-27-28)16-10-8-15(9-11-16)12-20-19-6-1-2-7-21(19)25-23(20)29/h1-14H,(H,25,29).
What are the key properties of 3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one?
3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 398.85 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(3-chlorophenyl)triazol-4-yl]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 175029561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).