(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one

C20H21ClN2O3 — CID 71457710

IUPAC(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(OCCN(C)C)ccc1/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C20H21ClN2O3/c1-23(2)8-9-26-15-6-4-13(19(12-15)25-3)10-17-16-11-14(21)5-7-18(16)22-20(17)24/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)/b17-10-
InChIKeyROROMKAELHOCFQ-YVLHZVERSA-N
MW372.85 g/mol
LogP3.78
Rot. Bonds6

About (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one

(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one (PubChem CID 71457710) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one
PubChem CID71457710
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(OCCN(C)C)ccc1/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C20H21ClN2O3/c1-23(2)8-9-26-15-6-4-13(19(12-15)25-3)10-17-16-11-14(21)5-7-18(16)22-20(17)24/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)/b17-10-
InChIKeyROROMKAELHOCFQ-YVLHZVERSA-N
XLogP3.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one (CID 71457710) is (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one is COc1cc(OCCN(C)C)ccc1/C=C1\C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one?
The InChIKey is ROROMKAELHOCFQ-YVLHZVERSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-23(2)8-9-26-15-6-4-13(19(12-15)25-3)10-17-16-11-14(21)5-7-18(16)22-20(17)24/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)/b17-10-.
What are the key properties of (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one?
(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one has a molecular weight of 372.85 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-2-methoxyphenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 71457710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).