(3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one

C18H12ClN3O — CID 71511478

IUPAC(3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C/c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C18H12ClN3O/c19-13-6-7-16-14(9-13)15(18(23)21-16)8-12-10-20-22-17(12)11-4-2-1-3-5-11/h1-10H,(H,20,22)(H,21,23)/b15-8-
InChIKeyRUKMGSWRNHQLTR-NVNXTCNLSA-N
MW321.77 g/mol
LogP4.22
Rot. Bonds2

About (3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one

(3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one (PubChem CID 71511478) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is (3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one
PubChem CID71511478
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC Name(3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C/c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C18H12ClN3O/c19-13-6-7-16-14(9-13)15(18(23)21-16)8-12-10-20-22-17(12)11-4-2-1-3-5-11/h1-10H,(H,20,22)(H,21,23)/b15-8-
InChIKeyRUKMGSWRNHQLTR-NVNXTCNLSA-N
XLogP4.22
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one (CID 71511478) is (3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(Cl)cc2/C1=C/c1cn[nH]c1-c1ccccc1.
What is the InChIKey of (3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one?
The InChIKey is RUKMGSWRNHQLTR-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H12ClN3O/c19-13-6-7-16-14(9-13)15(18(23)21-16)8-12-10-20-22-17(12)11-4-2-1-3-5-11/h1-10H,(H,20,22)(H,21,23)/b15-8-.
What are the key properties of (3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one?
(3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one has a molecular weight of 321.77 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-chloro-3-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 71511478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).