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

C24H18ClNO4 — CID 171663391

IUPAC(3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C24H18ClNO4/c1-29-18-9-4-16(5-10-18)23(27)14-30-19-7-2-15(3-8-19)12-21-20-13-17(25)6-11-22(20)26-24(21)28/h2-13H,14H2,1H3,(H,26,28)/b21-12-
InChIKeyBNGITBJMXNBGOE-MTJSOVHGSA-N
MW419.86 g/mol
LogP5.10
Rot. Bonds6

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

(3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 171663391) has the molecular formula C24H18ClNO4 and a molecular weight of 419.86 g/mol. Its IUPAC name is (3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID171663391
Molecular FormulaC24H18ClNO4
Molecular Weight419.86 g/mol
Exact Mass419.09
IUPAC Name(3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C24H18ClNO4/c1-29-18-9-4-16(5-10-18)23(27)14-30-19-7-2-15(3-8-19)12-21-20-13-17(25)6-11-22(20)26-24(21)28/h2-13H,14H2,1H3,(H,26,28)/b21-12-
InChIKeyBNGITBJMXNBGOE-MTJSOVHGSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.10
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-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one (CID 171663391) is (3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one is COc1ccc(C(=O)COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1.
What is the InChIKey of (3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is BNGITBJMXNBGOE-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H18ClNO4/c1-29-18-9-4-16(5-10-18)23(27)14-30-19-7-2-15(3-8-19)12-21-20-13-17(25)6-11-22(20)26-24(21)28/h2-13H,14H2,1H3,(H,26,28)/b21-12-.
What are the key properties of (3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one?
(3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 419.86 g/mol, XLogP of 5.10, 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-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 171663391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).