N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide

C23H15BrClF2N3O2 — CID 176619961

IUPACN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCc4cc(F)ccc43)cc(Br)cc21
InChIInChI=1S/C23H15BrClF2N3O2/c24-12-8-16-20(21(29-22(16)31)15-10-14(27)1-3-17(15)25)18(9-12)28-23(32)30-6-5-11-7-13(26)2-4-19(11)30/h1-4,7-10,21H,5-6H2,(H,28,32)(H,29,31)
InChIKeyDOUSJONKQQSJDI-UHFFFAOYSA-N
MW518.75 g/mol
LogP5.81
Rot. Bonds2

About N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide

N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide (PubChem CID 176619961) has the molecular formula C23H15BrClF2N3O2 and a molecular weight of 518.75 g/mol. Its IUPAC name is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide
PubChem CID176619961
Molecular FormulaC23H15BrClF2N3O2
Molecular Weight518.75 g/mol
Exact Mass517.00
IUPAC NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCc4cc(F)ccc43)cc(Br)cc21
InChIInChI=1S/C23H15BrClF2N3O2/c24-12-8-16-20(21(29-22(16)31)15-10-14(27)1-3-17(15)25)18(9-12)28-23(32)30-6-5-11-7-13(26)2-4-19(11)30/h1-4,7-10,21H,5-6H2,(H,28,32)(H,29,31)
InChIKeyDOUSJONKQQSJDI-UHFFFAOYSA-N
XLogP5.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide (CID 176619961) is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide is O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCc4cc(F)ccc43)cc(Br)cc21.
What is the InChIKey of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide?
The InChIKey is DOUSJONKQQSJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClF2N3O2/c24-12-8-16-20(21(29-22(16)31)15-10-14(27)1-3-17(15)25)18(9-12)28-23(32)30-6-5-11-7-13(26)2-4-19(11)30/h1-4,7-10,21H,5-6H2,(H,28,32)(H,29,31).
What are the key properties of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide?
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide has a molecular weight of 518.75 g/mol, XLogP of 5.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 176619961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).