3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one

C20H20ClFN3O+ — CID 3264306

IUPAC3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
SMILESO=C1/C(=N/c2ccc(F)c(Cl)c2)c2ccccc2N1C[NH+]1CCCCC1
InChIInChI=1S/C20H19ClFN3O/c21-16-12-14(8-9-17(16)22)23-19-15-6-2-3-7-18(15)25(20(19)26)13-24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2/p+1/b23-19+
InChIKeySHMRTHWVJIGPCV-FCDQGJHFSA-O
MW372.85 g/mol
LogP2.97
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one

3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one (PubChem CID 3264306) has the molecular formula C20H20ClFN3O+ and a molecular weight of 372.85 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
PubChem CID3264306
Molecular FormulaC20H20ClFN3O+
Molecular Weight372.85 g/mol
Exact Mass372.13
IUPAC Name3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
SMILESO=C1/C(=N/c2ccc(F)c(Cl)c2)c2ccccc2N1C[NH+]1CCCCC1
InChIInChI=1S/C20H19ClFN3O/c21-16-12-14(8-9-17(16)22)23-19-15-6-2-3-7-18(15)25(20(19)26)13-24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2/p+1/b23-19+
InChIKeySHMRTHWVJIGPCV-FCDQGJHFSA-O
XLogP2.97
TPSA37.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 17385517
3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one
CID 7479750
1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one
CID 4174637
1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one
CID 7272314
3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one
CID 142957182
3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one
CID 3513622
1-[(4-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)iminoindol-2-one
CID 23995208
1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
CID 17370029
1-(morpholin-4-ium-4-ylmethyl)-3-pyridin-3-yliminoindol-2-one
CID 3491852
3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 1281804
1-(piperidin-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 3463607
1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 7024887

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one (CID 3264306) is 3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one is O=C1/C(=N/c2ccc(F)c(Cl)c2)c2ccccc2N1C[NH+]1CCCCC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
The InChIKey is SHMRTHWVJIGPCV-FCDQGJHFSA-O. The full InChI is InChI=1S/C20H19ClFN3O/c21-16-12-14(8-9-17(16)22)23-19-15-6-2-3-7-18(15)25(20(19)26)13-24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2/p+1/b23-19+.
What are the key properties of 3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one has a molecular weight of 372.85 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one is sourced from PubChem (CID 3264306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).