(3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one

C20H19ClN2O3 — CID 113196253

IUPAC(3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)CN(/C=C1/C(=O)Nc3ccc(Cl)cc31)CC2
InChIInChI=1S/C20H19ClN2O3/c1-25-18-7-12-5-6-23(10-13(12)8-19(18)26-2)11-16-15-9-14(21)3-4-17(15)22-20(16)24/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,22,24)/b16-11+
InChIKeyHPYKADLWQILYSS-LFIBNONCSA-N
MW370.84 g/mol
LogP3.71
Rot. Bonds3

About (3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one (PubChem CID 113196253) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one
PubChem CID113196253
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)CN(/C=C1/C(=O)Nc3ccc(Cl)cc31)CC2
InChIInChI=1S/C20H19ClN2O3/c1-25-18-7-12-5-6-23(10-13(12)8-19(18)26-2)11-16-15-9-14(21)3-4-17(15)22-20(16)24/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,22,24)/b16-11+
InChIKeyHPYKADLWQILYSS-LFIBNONCSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.71
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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Related Compounds

(3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one
CID 113217951
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949569
(3E)-5-methoxy-3-(morpholin-4-ylmethylidene)-1H-indol-2-one
CID 113196375
(3E)-5-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]-1H-indol-2-one
CID 113196426
(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 112979126
(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one
CID 113196627
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949523
(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
CID 112979123
(3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
CID 74221211
(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one
CID 7947119

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one (CID 113196253) is (3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one is COc1cc2c(cc1OC)CN(/C=C1/C(=O)Nc3ccc(Cl)cc31)CC2.
What is the InChIKey of (3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is HPYKADLWQILYSS-LFIBNONCSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-25-18-7-12-5-6-23(10-13(12)8-19(18)26-2)11-16-15-9-14(21)3-4-17(15)22-20(16)24/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,22,24)/b16-11+.
What are the key properties of (3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 370.84 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 113196253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).