3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one

C25H22ClFN4O — CID 1281804

IUPAC3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
SMILESO=C1/C(=N\c2cccc(Cl)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H22ClFN4O/c26-18-4-3-5-20(16-18)28-24-22-6-1-2-7-23(22)31(25(24)32)17-29-12-14-30(15-13-29)21-10-8-19(27)9-11-21/h1-11,16H,12-15,17H2/b28-24-
InChIKeyIRNPZQVGBJPISR-COOPMVRXSA-N
MW448.93 g/mol
LogP4.73
Rot. Bonds4

About 3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one

3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one (PubChem CID 1281804) has the molecular formula C25H22ClFN4O and a molecular weight of 448.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
PubChem CID1281804
Molecular FormulaC25H22ClFN4O
Molecular Weight448.93 g/mol
Exact Mass448.15
IUPAC Name3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
SMILESO=C1/C(=N\c2cccc(Cl)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H22ClFN4O/c26-18-4-3-5-20(16-18)28-24-22-6-1-2-7-23(22)31(25(24)32)17-29-12-14-30(15-13-29)21-10-8-19(27)9-11-21/h1-11,16H,12-15,17H2/b28-24-
InChIKeyIRNPZQVGBJPISR-COOPMVRXSA-N
XLogP4.73
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 1239300
3-phenylimino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 1254994
3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 17385517
3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
CID 5295540
1-(piperidin-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 3463607
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one
CID 3611317
1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one
CID 100817066
1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 1041520
5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 3658866
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 1037956
3-(4-methylphenyl)imino-1-(morpholin-4-ylmethyl)indol-2-one
CID 746190
1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione
CID 3658867

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one?
The IUPAC name of 3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one (CID 1281804) is 3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one?
The canonical SMILES for 3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one is O=C1/C(=N\c2cccc(Cl)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one?
The InChIKey is IRNPZQVGBJPISR-COOPMVRXSA-N. The full InChI is InChI=1S/C25H22ClFN4O/c26-18-4-3-5-20(16-18)28-24-22-6-1-2-7-23(22)31(25(24)32)17-29-12-14-30(15-13-29)21-10-8-19(27)9-11-21/h1-11,16H,12-15,17H2/b28-24-.
What are the key properties of 3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one?
3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one has a molecular weight of 448.93 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one is sourced from PubChem (CID 1281804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).