5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one

C21H21ClN2O — CID 57252111

IUPAC5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(CCCl)cc2C1=Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H21ClN2O/c22-10-9-16-5-8-20-18(13-16)19(21(25)23-20)14-15-3-6-17(7-4-15)24-11-1-2-12-24/h3-8,13-14H,1-2,9-12H2,(H,23,25)
InChIKeyROBCTPKSHBETIV-UHFFFAOYSA-N
MW352.87 g/mol
LogP4.56
Rot. Bonds4

About 5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one

5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one (PubChem CID 57252111) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
PubChem CID57252111
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(CCCl)cc2C1=Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H21ClN2O/c22-10-9-16-5-8-20-18(13-16)19(21(25)23-20)14-15-3-6-17(7-4-15)24-11-1-2-12-24/h3-8,13-14H,1-2,9-12H2,(H,23,25)
InChIKeyROBCTPKSHBETIV-UHFFFAOYSA-N
XLogP4.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-chlorophenyl)methylidene]-1H-indol-2-one
CID 57299624
5-(2-chloroethyl)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 57001674
4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile
CID 57143169
5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one
CID 57048256
5-chloro-3-[(4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 3301155
5-(2-chloroethyl)-3-[[4-(dibutylamino)phenyl]methylidene]-1H-indol-2-one
CID 57288768
5-(2-chloroethyl)-3-[(5-chlorothiophen-2-yl)methylidene]-1H-indol-2-one
CID 57189107
5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 57112017
5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
CID 57164294
[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate
CID 57037728
5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21212299
5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one
CID 57220976

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one (CID 57252111) is 5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one is O=C1Nc2ccc(CCCl)cc2C1=Cc1ccc(N2CCCC2)cc1.
What is the InChIKey of 5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is ROBCTPKSHBETIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O/c22-10-9-16-5-8-20-18(13-16)19(21(25)23-20)14-15-3-6-17(7-4-15)24-11-1-2-12-24/h3-8,13-14H,1-2,9-12H2,(H,23,25).
What are the key properties of 5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one?
5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 352.87 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57252111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).