(3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one

C24H17ClN4O — CID 2161039

IUPAC(3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C24H17ClN4O/c25-19-8-9-20-21(24(30)27-22(20)12-19)11-18-15-29(14-16-5-2-1-3-6-16)28-23(18)17-7-4-10-26-13-17/h1-13,15H,14H2,(H,27,30)/b21-11-
InChIKeyQLTFXMBVRMSGIC-NHDPSOOVSA-N
MW412.88 g/mol
LogP5.14
Rot. Bonds4

About (3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one

(3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one (PubChem CID 2161039) has the molecular formula C24H17ClN4O and a molecular weight of 412.88 g/mol. Its IUPAC name is (3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one
PubChem CID2161039
Molecular FormulaC24H17ClN4O
Molecular Weight412.88 g/mol
Exact Mass412.11
IUPAC Name(3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C24H17ClN4O/c25-19-8-9-20-21(24(30)27-22(20)12-19)11-18-15-29(14-16-5-2-1-3-6-16)28-23(18)17-7-4-10-26-13-17/h1-13,15H,14H2,(H,27,30)/b21-11-
InChIKeyQLTFXMBVRMSGIC-NHDPSOOVSA-N
XLogP5.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one (CID 2161039) is (3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2/C1=C/c1cn(Cc2ccccc2)nc1-c1cccnc1.
What is the InChIKey of (3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one?
The InChIKey is QLTFXMBVRMSGIC-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H17ClN4O/c25-19-8-9-20-21(24(30)27-22(20)12-19)11-18-15-29(14-16-5-2-1-3-6-16)28-23(18)17-7-4-10-26-13-17/h1-13,15H,14H2,(H,27,30)/b21-11-.
What are the key properties of (3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one?
(3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one has a molecular weight of 412.88 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one is sourced from PubChem (CID 2161039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).