4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C28H26BrFN2O2 — CID 171343450

IUPAC4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCC(C)CC1NC2(C(=O)Nc3ccccc32)C(C(=O)c2ccc(F)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C28H26BrFN2O2/c1-16(2)15-23-24(17-7-11-19(29)12-8-17)25(26(33)18-9-13-20(30)14-10-18)28(32-23)21-5-3-4-6-22(21)31-27(28)34/h3-14,16,23-25,32H,15H2,1-2H3,(H,31,34)
InChIKeyKBMOMWNKEUDMRN-UHFFFAOYSA-N
MW521.43 g/mol
LogP6.04
Rot. Bonds5

About 4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 171343450) has the molecular formula C28H26BrFN2O2 and a molecular weight of 521.43 g/mol. Its IUPAC name is 4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID171343450
Molecular FormulaC28H26BrFN2O2
Molecular Weight521.43 g/mol
Exact Mass520.12
IUPAC Name4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCC(C)CC1NC2(C(=O)Nc3ccccc32)C(C(=O)c2ccc(F)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C28H26BrFN2O2/c1-16(2)15-23-24(17-7-11-19(29)12-8-17)25(26(33)18-9-13-20(30)14-10-18)28(32-23)21-5-3-4-6-22(21)31-27(28)34/h3-14,16,23-25,32H,15H2,1-2H3,(H,31,34)
InChIKeyKBMOMWNKEUDMRN-UHFFFAOYSA-N
XLogP6.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of 4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 171343450) is 4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for 4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for 4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is CC(C)CC1NC2(C(=O)Nc3ccccc32)C(C(=O)c2ccc(F)cc2)C1c1ccc(Br)cc1.
What is the InChIKey of 4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is KBMOMWNKEUDMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN2O2/c1-16(2)15-23-24(17-7-11-19(29)12-8-17)25(26(33)18-9-13-20(30)14-10-18)28(32-23)21-5-3-4-6-22(21)31-27(28)34/h3-14,16,23-25,32H,15H2,1-2H3,(H,31,34).
What are the key properties of 4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 521.43 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 171343450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).