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

C20H21ClN2O3 — CID 71450567

IUPAC(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCN(C)C
InChIInChI=1S/C20H21ClN2O3/c1-23(2)8-9-26-18-7-4-13(11-19(18)25-3)10-16-15-12-14(21)5-6-17(15)22-20(16)24/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)/b16-10-
InChIKeyJUWUNGUBIMHNLC-YBEGLDIGSA-N
MW372.85 g/mol
LogP3.78
Rot. Bonds6

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

(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one (PubChem CID 71450567) 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]-3-methoxyphenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
PubChem CID71450567
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCN(C)C
InChIInChI=1S/C20H21ClN2O3/c1-23(2)8-9-26-18-7-4-13(11-19(18)25-3)10-16-15-12-14(21)5-6-17(15)22-20(16)24/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)/b16-10-
InChIKeyJUWUNGUBIMHNLC-YBEGLDIGSA-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]-3-methoxyphenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one (CID 71450567) is (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCN(C)C.
What is the InChIKey of (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one?
The InChIKey is JUWUNGUBIMHNLC-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-23(2)8-9-26-18-7-4-13(11-19(18)25-3)10-16-15-12-14(21)5-6-17(15)22-20(16)24/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)/b16-10-.
What are the key properties of (3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one?
(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]-3-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]-3-methoxyphenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 71450567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).