(2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one

C21H16ClNO — CID 11500922

IUPAC(2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one
SMILESCc1cccc2c1C/C(=C\c1cc3cccc(C)c3nc1Cl)C2=O
InChIInChI=1S/C21H16ClNO/c1-12-5-4-8-17-18(12)11-15(20(17)24)10-16-9-14-7-3-6-13(2)19(14)23-21(16)22/h3-10H,11H2,1-2H3/b15-10+
InChIKeyGFYWBHZSRDAKBZ-XNTDXEJSSA-N
MW333.82 g/mol
LogP5.33
Rot. Bonds1

About (2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one

(2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one (PubChem CID 11500922) has the molecular formula C21H16ClNO and a molecular weight of 333.82 g/mol. Its IUPAC name is (2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one
PubChem CID11500922
Molecular FormulaC21H16ClNO
Molecular Weight333.82 g/mol
Exact Mass333.09
IUPAC Name(2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one
SMILESCc1cccc2c1C/C(=C\c1cc3cccc(C)c3nc1Cl)C2=O
InChIInChI=1S/C21H16ClNO/c1-12-5-4-8-17-18(12)11-15(20(17)24)10-16-9-14-7-3-6-13(2)19(14)23-21(16)22/h3-10H,11H2,1-2H3/b15-10+
InChIKeyGFYWBHZSRDAKBZ-XNTDXEJSSA-N
XLogP5.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one?
The IUPAC name of (2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one (CID 11500922) is (2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one is Cc1cccc2c1C/C(=C\c1cc3cccc(C)c3nc1Cl)C2=O.
What is the InChIKey of (2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one?
The InChIKey is GFYWBHZSRDAKBZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H16ClNO/c1-12-5-4-8-17-18(12)11-15(20(17)24)10-16-9-14-7-3-6-13(2)19(14)23-21(16)22/h3-10H,11H2,1-2H3/b15-10+.
What are the key properties of (2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one?
(2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one has a molecular weight of 333.82 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one is sourced from PubChem (CID 11500922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).