5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one

C22H25ClN2O2 — CID 57164294

IUPAC5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCN(C)CCCOc1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1
InChIInChI=1S/C22H25ClN2O2/c1-25(2)12-3-13-27-18-7-4-16(5-8-18)15-20-19-14-17(10-11-23)6-9-21(19)24-22(20)26/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,26)
InChIKeyUVBVOEWHDDICNA-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.29
Rot. Bonds8

About 5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one

5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 57164294) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID57164294
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCN(C)CCCOc1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1
InChIInChI=1S/C22H25ClN2O2/c1-25(2)12-3-13-27-18-7-4-16(5-8-18)15-20-19-14-17(10-11-23)6-9-21(19)24-22(20)26/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,26)
InChIKeyUVBVOEWHDDICNA-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 57001674
5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 57299624
5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one
CID 57288768
4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile
CID 57143169
[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate
CID 57037728
5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one
CID 57048256
5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
CID 57132554
5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
CID 57252111
5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 56997589
5-(2-chloroethyl)-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 56984456
5-(2-chloroethyl)-3-[(5-chlorothiophen-2-yl)methylidene]-1H-indol-2-one
CID 57189107
3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57187568

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one (CID 57164294) is 5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one is CN(C)CCCOc1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1.
What is the InChIKey of 5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is UVBVOEWHDDICNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-25(2)12-3-13-27-18-7-4-16(5-8-18)15-20-19-14-17(10-11-23)6-9-21(19)24-22(20)26/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,26).
What are the key properties of 5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 384.91 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 57164294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).