(3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one

C21H22ClNO3 — CID 126118417

IUPAC(3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCOc1cc(Cl)c(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OC
InChIInChI=1S/C21H22ClNO3/c1-13(2)12-23-18-8-6-5-7-15(18)16(21(23)24)9-14-10-19(25-3)20(26-4)11-17(14)22/h5-11,13H,12H2,1-4H3/b16-9-
InChIKeyKDKUCZDNXVULTR-SXGWCWSVSA-N
MW371.86 g/mol
LogP4.90
Rot. Bonds5

About (3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one

(3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one (PubChem CID 126118417) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
PubChem CID126118417
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCOc1cc(Cl)c(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OC
InChIInChI=1S/C21H22ClNO3/c1-13(2)12-23-18-8-6-5-7-15(18)16(21(23)24)9-14-10-19(25-3)20(26-4)11-17(14)22/h5-11,13H,12H2,1-4H3/b16-9-
InChIKeyKDKUCZDNXVULTR-SXGWCWSVSA-N
XLogP4.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126121163
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126141856
(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126060
(3Z)-3-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1-ethylindol-2-one
CID 126119662
(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126116199
(3Z)-3-(furan-2-ylmethylidene)-1-(2-methylpropyl)indol-2-one
CID 126120532
(3E)-1-methyl-3-[(2,4,5-trimethoxyphenyl)methylidene]indol-2-one
CID 7528411
(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126122608
(3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126127322
(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126120168
(3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126117128
(3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126116448

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The IUPAC name of (3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one (CID 126118417) is (3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The canonical SMILES for (3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one is COc1cc(Cl)c(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OC.
What is the InChIKey of (3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The InChIKey is KDKUCZDNXVULTR-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-13(2)12-23-18-8-6-5-7-15(18)16(21(23)24)9-14-10-19(25-3)20(26-4)11-17(14)22/h5-11,13H,12H2,1-4H3/b16-9-.
What are the key properties of (3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
(3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one has a molecular weight of 371.86 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 126118417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).