(3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one

C25H22ClNO4 — CID 21370180

IUPAC(3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)ccc1OCCOc1ccccc1C
InChIInChI=1S/C25H22ClNO4/c1-16-5-3-4-6-22(16)30-11-12-31-23-10-7-17(14-24(23)29-2)13-20-19-9-8-18(26)15-21(19)27-25(20)28/h3-10,13-15H,11-12H2,1-2H3,(H,27,28)/b20-13+
InChIKeyNUZMCCRFXPTRMG-DEDYPNTBSA-N
MW435.91 g/mol
LogP5.61
Rot. Bonds7

About (3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 21370180) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID21370180
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)ccc1OCCOc1ccccc1C
InChIInChI=1S/C25H22ClNO4/c1-16-5-3-4-6-22(16)30-11-12-31-23-10-7-17(14-24(23)29-2)13-20-19-9-8-18(26)15-21(19)27-25(20)28/h3-10,13-15H,11-12H2,1-2H3,(H,27,28)/b20-13+
InChIKeyNUZMCCRFXPTRMG-DEDYPNTBSA-N
XLogP5.61
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
CID 21370046
(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374160
6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 78212058
(3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one
CID 21370152
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
(3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one
CID 126200954
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
6-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 4058783
5-[[3-chloro-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2266417
(3Z)-3-benzylidene-6-chloro-1H-indol-2-one
CID 962904
(3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374178

Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one (CID 21370180) is (3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one is COc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)ccc1OCCOc1ccccc1C.
What is the InChIKey of (3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is NUZMCCRFXPTRMG-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-16-5-3-4-6-22(16)30-11-12-31-23-10-7-17(14-24(23)29-2)13-20-19-9-8-18(26)15-21(19)27-25(20)28/h3-10,13-15H,11-12H2,1-2H3,(H,27,28)/b20-13+.
What are the key properties of (3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 435.91 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 21370180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).