3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one

C23H18FN3O — CID 91430072

IUPAC3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1/C=N/c1ccc(N2Cc3ccccc3C2)c(F)c1
InChIInChI=1S/C23H18FN3O/c24-20-11-17(25-12-19-18-7-3-4-8-21(18)26-23(19)28)9-10-22(20)27-13-15-5-1-2-6-16(15)14-27/h1-12,19H,13-14H2,(H,26,28)/b25-12+
InChIKeyUKESVNWJPZZUET-BRJLIKDPSA-N
MW371.42 g/mol
LogP4.78
Rot. Bonds3

About 3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one

3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 91430072) has the molecular formula C23H18FN3O and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID91430072
Molecular FormulaC23H18FN3O
Molecular Weight371.42 g/mol
Exact Mass371.14
IUPAC Name3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1/C=N/c1ccc(N2Cc3ccccc3C2)c(F)c1
InChIInChI=1S/C23H18FN3O/c24-20-11-17(25-12-19-18-7-3-4-8-21(18)26-23(19)28)9-10-22(20)27-13-15-5-1-2-6-16(15)14-27/h1-12,19H,13-14H2,(H,26,28)/b25-12+
InChIKeyUKESVNWJPZZUET-BRJLIKDPSA-N
XLogP4.78
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91219716
4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91475690
3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one
CID 90740050
4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90754341
3-[(4-morpholin-4-ylphenyl)iminomethyl]-1,3-dihydroindol-2-one
CID 90901453
3-[(3-hydroxy-4-methylphenyl)iminomethyl]-1,3-dihydroindol-2-one
CID 90708413
3-[(4-chloro-3-methylphenyl)iminomethyl]-1,3-dihydroindol-2-one
CID 90992179
3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91543672
3-[[3-fluoro-4-(4-propylpiperidin-1-yl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
CID 91126660
3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90798818
4-fluoro-3-[[3-methyl-4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91600402
2-[4-[(2-oxo-1,3-dihydroindol-3-yl)methylideneamino]phenyl]acetic acid
CID 91139489

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 91430072) is 3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2C1/C=N/c1ccc(N2Cc3ccccc3C2)c(F)c1.
What is the InChIKey of 3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is UKESVNWJPZZUET-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H18FN3O/c24-20-11-17(25-12-19-18-7-3-4-8-21(18)26-23(19)28)9-10-22(20)27-13-15-5-1-2-6-16(15)14-27/h1-12,19H,13-14H2,(H,26,28)/b25-12+.
What are the key properties of 3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one?
3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 371.42 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91430072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).