(3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one

C22H19ClN3O2+ — CID 2663828

IUPAC(3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1cc2ccccc2[nH+]c1N1CCOCC1
InChIInChI=1S/C22H18ClN3O2/c23-16-5-6-20-17(13-16)18(22(27)25-20)12-15-11-14-3-1-2-4-19(14)24-21(15)26-7-9-28-10-8-26/h1-6,11-13H,7-10H2,(H,25,27)/p+1/b18-12+
InChIKeyRSUPVQJWEYYUJE-LDADJPATSA-O
MW392.87 g/mol
LogP3.64
Rot. Bonds2

About (3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one (PubChem CID 2663828) has the molecular formula C22H19ClN3O2+ and a molecular weight of 392.87 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one
PubChem CID2663828
Molecular FormulaC22H19ClN3O2+
Molecular Weight392.87 g/mol
Exact Mass392.12
IUPAC Name(3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1cc2ccccc2[nH+]c1N1CCOCC1
InChIInChI=1S/C22H18ClN3O2/c23-16-5-6-20-17(13-16)18(22(27)25-20)12-15-11-14-3-1-2-4-19(14)24-21(15)26-7-9-28-10-8-26/h1-6,11-13H,7-10H2,(H,25,27)/p+1/b18-12+
InChIKeyRSUPVQJWEYYUJE-LDADJPATSA-O
XLogP3.64
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[(4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 3301155
5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
CID 3943244
(3Z)-5-chloro-3-[(2-iodophenyl)methylidene]-1H-indol-2-one
CID 2688434
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile
CID 7367365
5-chloro-3-[(2,3-dichlorophenyl)methylidene]-1H-indol-2-one
CID 5133305
(3Z)-6-chloro-3-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 6511886
(3Z)-3-[(4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 2379240
(3Z)-5-chloro-3-[(2,6-dichlorophenyl)methylidene]-1H-indol-2-one
CID 2449460
5-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 3431448
5-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 3967749
5-chloro-3-[(2-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 4679336

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one (CID 2663828) is (3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(Cl)cc2/C1=C\c1cc2ccccc2[nH+]c1N1CCOCC1.
What is the InChIKey of (3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one?
The InChIKey is RSUPVQJWEYYUJE-LDADJPATSA-O. The full InChI is InChI=1S/C22H18ClN3O2/c23-16-5-6-20-17(13-16)18(22(27)25-20)12-15-11-14-3-1-2-4-19(14)24-21(15)26-7-9-28-10-8-26/h1-6,11-13H,7-10H2,(H,25,27)/p+1/b18-12+.
What are the key properties of (3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one has a molecular weight of 392.87 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 2663828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).