(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one

C19H18ClNO2 — CID 112979126

IUPAC(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(C(C)C)cc1/C=C1/C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C19H18ClNO2/c1-11(2)12-4-7-18(23-3)13(8-12)9-16-15-10-14(20)5-6-17(15)21-19(16)22/h4-11H,1-3H3,(H,21,22)/b16-9+
InChIKeyNUPVCSJXFSDMNW-CXUHLZMHSA-N
MW327.81 g/mol
LogP4.96
Rot. Bonds3

About (3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one (PubChem CID 112979126) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one
PubChem CID112979126
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(C(C)C)cc1/C=C1/C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C19H18ClNO2/c1-11(2)12-4-7-18(23-3)13(8-12)9-16-15-10-14(20)5-6-17(15)21-19(16)22/h4-11H,1-3H3,(H,21,22)/b16-9+
InChIKeyNUPVCSJXFSDMNW-CXUHLZMHSA-N
XLogP4.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 5012571
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one
CID 7947119
5-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 3967749
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
(3E)-3-[(5-fluoro-2-methoxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 112979164
methyl 3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-carboxylate
CID 17391917
5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
CID 3943244
5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949569
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one
CID 71457710

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one (CID 112979126) is (3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one is COc1ccc(C(C)C)cc1/C=C1/C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is NUPVCSJXFSDMNW-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-11(2)12-4-7-18(23-3)13(8-12)9-16-15-10-14(20)5-6-17(15)21-19(16)22/h4-11H,1-3H3,(H,21,22)/b16-9+.
What are the key properties of (3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 327.81 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 112979126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).