3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one

C19H18ClNO — CID 4605716

IUPAC3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one
SMILESCC(C)(C)c1ccc(C=C2C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C19H18ClNO/c1-19(2,3)13-6-4-12(5-7-13)10-16-15-11-14(20)8-9-17(15)21-18(16)22/h4-11H,1-3H3,(H,21,22)
InChIKeyLPCDSJUVAGEJIE-UHFFFAOYSA-N
MW311.81 g/mol
LogP5.13
Rot. Bonds1

About 3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one

3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one (PubChem CID 4605716) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one
PubChem CID4605716
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one
SMILESCC(C)(C)c1ccc(C=C2C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C19H18ClNO/c1-19(2,3)13-6-4-12(5-7-13)10-16-15-11-14(20)8-9-17(15)21-18(16)22/h4-11H,1-3H3,(H,21,22)
InChIKeyLPCDSJUVAGEJIE-UHFFFAOYSA-N
XLogP5.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.81
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
CID 2338594
3-[(4-chlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 56989643
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 3498015
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
5-chloro-3-[(4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 3301155
5-chloro-3-[(3-fluorophenyl)methylidene]-1H-indol-2-one
CID 3252421
(3Z)-5-chloro-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one
CID 17404110
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
CID 112979123
(3Z)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 5398219

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one (CID 4605716) is 3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one is CC(C)(C)c1ccc(C=C2C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one?
The InChIKey is LPCDSJUVAGEJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO/c1-19(2,3)13-6-4-12(5-7-13)10-16-15-11-14(20)8-9-17(15)21-18(16)22/h4-11H,1-3H3,(H,21,22).
What are the key properties of 3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one?
3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one has a molecular weight of 311.81 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one is sourced from PubChem (CID 4605716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).