1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one

C40H38BrN5O4 — CID 160636321

IUPAC1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
SMILESCOc1cc(N2CCC3(Cc4ccccc4N3)C2=O)ccc1Br.COc1cc(N2CCC3(Cc4ccccc4N3)C2=O)ccc1C1=CCN=C1
InChIInChI=1S/C22H21N3O2.C18H17BrN2O2/c1-27-20-12-17(6-7-18(20)16-8-10-23-14-16)25-11-9-22(21(25)26)13-15-4-2-3-5-19(15)24-22;1-23-16-10-13(6-7-14(16)19)21-9-8-18(17(21)22)11-12-4-2-3-5-15(12)20-18/h2-8,12,14,24H,9-11,13H2,1H3;2-7,10,20H,8-9,11H2,1H3
InChIKeyRIOSTMPZCQMQGL-UHFFFAOYSA-N
MW732.68 g/mol
LogP6.91
Rot. Bonds5

About 1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one

1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one (PubChem CID 160636321) has the molecular formula C40H38BrN5O4 and a molecular weight of 732.68 g/mol. Its IUPAC name is 1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
PubChem CID160636321
Molecular FormulaC40H38BrN5O4
Molecular Weight732.68 g/mol
Exact Mass731.21
IUPAC Name1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
SMILESCOc1cc(N2CCC3(Cc4ccccc4N3)C2=O)ccc1Br.COc1cc(N2CCC3(Cc4ccccc4N3)C2=O)ccc1C1=CCN=C1
InChIInChI=1S/C22H21N3O2.C18H17BrN2O2/c1-27-20-12-17(6-7-18(20)16-8-10-23-14-16)25-11-9-22(21(25)26)13-15-4-2-3-5-19(15)24-22;1-23-16-10-13(6-7-14(16)19)21-9-8-18(17(21)22)11-12-4-2-3-5-15(12)20-18/h2-8,12,14,24H,9-11,13H2,1H3;2-7,10,20H,8-9,11H2,1H3
InChIKeyRIOSTMPZCQMQGL-UHFFFAOYSA-N
XLogP6.91
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.68
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-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-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
The IUPAC name of 1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one (CID 160636321) is 1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one.
What is the SMILES notation for 1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
The canonical SMILES for 1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one is COc1cc(N2CCC3(Cc4ccccc4N3)C2=O)ccc1Br.COc1cc(N2CCC3(Cc4ccccc4N3)C2=O)ccc1C1=CCN=C1.
What is the InChIKey of 1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
The InChIKey is RIOSTMPZCQMQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2.C18H17BrN2O2/c1-27-20-12-17(6-7-18(20)16-8-10-23-14-16)25-11-9-22(21(25)26)13-15-4-2-3-5-19(15)24-22;1-23-16-10-13(6-7-14(16)19)21-9-8-18(17(21)22)11-12-4-2-3-5-15(12)20-18/h2-8,12,14,24H,9-11,13H2,1H3;2-7,10,20H,8-9,11H2,1H3.
What are the key properties of 1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one?
1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one has a molecular weight of 732.68 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-bromo-3-methoxyphenyl)spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;1'-[3-methoxy-4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 160636321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).