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

C21H25FN4O2 — CID 132609317

IUPAC(3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-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(C)cn1
InChIInChI=1S/C21H25FN4O2/c1-12(2)7-15-8-13(3)21(26(15)19(27)18-10-25(4)11-23-18)16-9-14(22)5-6-17(16)24-20(21)28/h5-6,9-13,15H,7-8H2,1-4H3,(H,24,28)/t13-,15+,21+/m1/s1
InChIKeyWAFNVKVWBPXGHK-CGSMKXTHSA-N
MW384.46 g/mol
LogP3.30
Rot. Bonds3

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

(3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 132609317) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID132609317
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name(3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-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(C)cn1
InChIInChI=1S/C21H25FN4O2/c1-12(2)7-15-8-13(3)21(26(15)19(27)18-10-25(4)11-23-18)16-9-14(22)5-6-17(16)24-20(21)28/h5-6,9-13,15H,7-8H2,1-4H3,(H,24,28)/t13-,15+,21+/m1/s1
InChIKeyWAFNVKVWBPXGHK-CGSMKXTHSA-N
XLogP3.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-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)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 132609317) is (3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-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(C)cn1.
What is the InChIKey of (3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is WAFNVKVWBPXGHK-CGSMKXTHSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-12(2)7-15-8-13(3)21(26(15)19(27)18-10-25(4)11-23-18)16-9-14(22)5-6-17(16)24-20(21)28/h5-6,9-13,15H,7-8H2,1-4H3,(H,24,28)/t13-,15+,21+/m1/s1.
What are the key properties of (3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'R,5'S)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 384.46 g/mol, XLogP of 3.30, 3 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)-5-fluoro-3'-methyl-1'-(1-methylimidazole-4-carbonyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 132609317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).