(3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C27H29FN4O2 — CID 132609318

IUPAC(3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C27H29FN4O2/c1-17(2)11-21-12-18(3)27(22-13-20(28)9-10-23(22)30-26(27)34)32(21)25(33)24-15-31(16-29-24)14-19-7-5-4-6-8-19/h4-10,13,15-18,21H,11-12,14H2,1-3H3,(H,30,34)/t18-,21+,27+/m1/s1
InChIKeyCFOBSDBTRZXUQZ-AIFCEMJISA-N
MW460.55 g/mol
LogP4.81
Rot. Bonds5

About (3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 132609318) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID132609318
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name(3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C27H29FN4O2/c1-17(2)11-21-12-18(3)27(22-13-20(28)9-10-23(22)30-26(27)34)32(21)25(33)24-15-31(16-29-24)14-19-7-5-4-6-8-19/h4-10,13,15-18,21H,11-12,14H2,1-3H3,(H,30,34)/t18-,21+,27+/m1/s1
InChIKeyCFOBSDBTRZXUQZ-AIFCEMJISA-N
XLogP4.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 132609318) is (3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is CC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1.
What is the InChIKey of (3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is CFOBSDBTRZXUQZ-AIFCEMJISA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-17(2)11-21-12-18(3)27(22-13-20(28)9-10-23(22)30-26(27)34)32(21)25(33)24-15-31(16-29-24)14-19-7-5-4-6-8-19/h4-10,13,15-18,21H,11-12,14H2,1-3H3,(H,30,34)/t18-,21+,27+/m1/s1.
What are the key properties of (3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 460.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,5'S)-1'-(1-benzylimidazole-4-carbonyl)-5-fluoro-3'-methyl-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 132609318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).