1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate

C40H40Br2N4O6 — CID 158802058

IUPAC1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate
SMILESCOc1ccc2c(c1)N(C(=O)OC(C)(C)C)C1(CCN(c3ccc(Br)cc3)C1=O)C2.O=C1N(c2ccc(Br)cc2)CCC12Cc1ccc(O)cc1N2
InChIInChI=1S/C23H25BrN2O4.C17H15BrN2O2/c1-22(2,3)30-21(28)26-19-13-18(29-4)10-5-15(19)14-23(26)11-12-25(20(23)27)17-8-6-16(24)7-9-17;18-12-2-4-13(5-3-12)20-8-7-17(16(20)22)10-11-1-6-14(21)9-15(11)19-17/h5-10,13H,11-12,14H2,1-4H3;1-6,9,19,21H,7-8,10H2
InChIKeyITPLPMGJTFFBNV-UHFFFAOYSA-N
MW832.59 g/mol
LogP8.23
Rot. Bonds3

About 1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate

1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate (PubChem CID 158802058) has the molecular formula C40H40Br2N4O6 and a molecular weight of 832.59 g/mol. Its IUPAC name is 1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate.

Molecular Properties

Compound Name1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate
PubChem CID158802058
Molecular FormulaC40H40Br2N4O6
Molecular Weight832.59 g/mol
Exact Mass830.13
IUPAC Name1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate
SMILESCOc1ccc2c(c1)N(C(=O)OC(C)(C)C)C1(CCN(c3ccc(Br)cc3)C1=O)C2.O=C1N(c2ccc(Br)cc2)CCC12Cc1ccc(O)cc1N2
InChIInChI=1S/C23H25BrN2O4.C17H15BrN2O2/c1-22(2,3)30-21(28)26-19-13-18(29-4)10-5-15(19)14-23(26)11-12-25(20(23)27)17-8-6-16(24)7-9-17;18-12-2-4-13(5-3-12)20-8-7-17(16(20)22)10-11-1-6-14(21)9-15(11)19-17/h5-10,13H,11-12,14H2,1-4H3;1-6,9,19,21H,7-8,10H2
InChIKeyITPLPMGJTFFBNV-UHFFFAOYSA-N
XLogP8.23
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.59
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate?
The IUPAC name of 1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate (CID 158802058) is 1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate.
What is the SMILES notation for 1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate?
The canonical SMILES for 1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate is COc1ccc2c(c1)N(C(=O)OC(C)(C)C)C1(CCN(c3ccc(Br)cc3)C1=O)C2.O=C1N(c2ccc(Br)cc2)CCC12Cc1ccc(O)cc1N2.
What is the InChIKey of 1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate?
The InChIKey is ITPLPMGJTFFBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O4.C17H15BrN2O2/c1-22(2,3)30-21(28)26-19-13-18(29-4)10-5-15(19)14-23(26)11-12-25(20(23)27)17-8-6-16(24)7-9-17;18-12-2-4-13(5-3-12)20-8-7-17(16(20)22)10-11-1-6-14(21)9-15(11)19-17/h5-10,13H,11-12,14H2,1-4H3;1-6,9,19,21H,7-8,10H2.
What are the key properties of 1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate?
1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate has a molecular weight of 832.59 g/mol, XLogP of 8.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-bromophenyl)-6-hydroxyspiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one;tert-butyl 1'-(4-bromophenyl)-6-methoxy-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate is sourced from PubChem (CID 158802058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).