(3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one

C22H25ClN2O2 — CID 71454179

IUPAC(3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCCN(CC)CCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H25ClN2O2/c1-3-25(4-2)12-5-13-27-18-9-6-16(7-10-18)14-20-19-15-17(23)8-11-21(19)24-22(20)26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,26)/b20-14-
InChIKeyWXSCYTVZTZTYIF-ZHZULCJRSA-N
MW384.91 g/mol
LogP4.94
Rot. Bonds8

About (3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one

(3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 71454179) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID71454179
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name(3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCCN(CC)CCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H25ClN2O2/c1-3-25(4-2)12-5-13-27-18-9-6-16(7-10-18)14-20-19-15-17(23)8-11-21(19)24-22(20)26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,26)/b20-14-
InChIKeyWXSCYTVZTZTYIF-ZHZULCJRSA-N
XLogP4.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one (CID 71454179) is (3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one is CCN(CC)CCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of (3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is WXSCYTVZTZTYIF-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-3-25(4-2)12-5-13-27-18-9-6-16(7-10-18)14-20-19-15-17(23)8-11-21(19)24-22(20)26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,26)/b20-14-.
What are the key properties of (3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
(3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 384.91 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-chloro-3-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 71454179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).