1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one

C40H36BrF2N5O4 — CID 157091601

IUPAC1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
SMILESCOc1cc(F)c2c(c1)NC1(CCN(c3ccc(Br)cc3)C1=O)C2.COc1cc(F)c2c(c1)NC1(CCN(c3ccc(C4=CCN=C4)cc3)C1=O)C2
InChIInChI=1S/C22H20FN3O2.C18H16BrFN2O2/c1-28-17-10-19(23)18-12-22(25-20(18)11-17)7-9-26(21(22)27)16-4-2-14(3-5-16)15-6-8-24-13-15;1-24-13-8-15(20)14-10-18(21-16(14)9-13)6-7-22(17(18)23)12-4-2-11(19)3-5-12/h2-6,10-11,13,25H,7-9,12H2,1H3;2-5,8-9,21H,6-7,10H2,1H3
InChIKeyAESPOCIRTQHOOR-UHFFFAOYSA-N
MW768.66 g/mol
LogP7.19
Rot. Bonds5

About 1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one

1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one (PubChem CID 157091601) has the molecular formula C40H36BrF2N5O4 and a molecular weight of 768.66 g/mol. Its IUPAC name is 1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
PubChem CID157091601
Molecular FormulaC40H36BrF2N5O4
Molecular Weight768.66 g/mol
Exact Mass767.19
IUPAC Name1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
SMILESCOc1cc(F)c2c(c1)NC1(CCN(c3ccc(Br)cc3)C1=O)C2.COc1cc(F)c2c(c1)NC1(CCN(c3ccc(C4=CCN=C4)cc3)C1=O)C2
InChIInChI=1S/C22H20FN3O2.C18H16BrFN2O2/c1-28-17-10-19(23)18-12-22(25-20(18)11-17)7-9-26(21(22)27)16-4-2-14(3-5-16)15-6-8-24-13-15;1-24-13-8-15(20)14-10-18(21-16(14)9-13)6-7-22(17(18)23)12-4-2-11(19)3-5-12/h2-6,10-11,13,25H,7-9,12H2,1H3;2-5,8-9,21H,6-7,10H2,1H3
InChIKeyAESPOCIRTQHOOR-UHFFFAOYSA-N
XLogP7.19
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.66
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
The IUPAC name of 1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one (CID 157091601) is 1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one.
What is the SMILES notation for 1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
The canonical SMILES for 1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one is COc1cc(F)c2c(c1)NC1(CCN(c3ccc(Br)cc3)C1=O)C2.COc1cc(F)c2c(c1)NC1(CCN(c3ccc(C4=CCN=C4)cc3)C1=O)C2.
What is the InChIKey of 1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
The InChIKey is AESPOCIRTQHOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2.C18H16BrFN2O2/c1-28-17-10-19(23)18-12-22(25-20(18)11-17)7-9-26(21(22)27)16-4-2-14(3-5-16)15-6-8-24-13-15;1-24-13-8-15(20)14-10-18(21-16(14)9-13)6-7-22(17(18)23)12-4-2-11(19)3-5-12/h2-6,10-11,13,25H,7-9,12H2,1H3;2-5,8-9,21H,6-7,10H2,1H3.
What are the key properties of 1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one has a molecular weight of 768.66 g/mol, XLogP of 7.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-bromophenyl)-4-fluoro-6-methoxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;4-fluoro-6-methoxy-1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 157091601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).