(2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C23H20FN3O3 — CID 166615956

IUPAC(2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCc1nc(C)c(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2ccc(F)cc2)o1
InChIInChI=1S/C23H20FN3O3/c1-13-19(30-14(2)25-13)21(28)27-12-11-23(20(27)15-7-9-16(24)10-8-15)17-5-3-4-6-18(17)26-22(23)29/h3-10,20H,11-12H2,1-2H3,(H,26,29)/t20-,23+/m0/s1
InChIKeyXXJCXWWCVWCTBI-NZQKXSOJSA-N
MW405.43 g/mol
LogP3.91
Rot. Bonds2

About (2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166615956) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is (2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166615956
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name(2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCc1nc(C)c(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2ccc(F)cc2)o1
InChIInChI=1S/C23H20FN3O3/c1-13-19(30-14(2)25-13)21(28)27-12-11-23(20(27)15-7-9-16(24)10-8-15)17-5-3-4-6-18(17)26-22(23)29/h3-10,20H,11-12H2,1-2H3,(H,26,29)/t20-,23+/m0/s1
InChIKeyXXJCXWWCVWCTBI-NZQKXSOJSA-N
XLogP3.91
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166615956) is (2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is Cc1nc(C)c(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2ccc(F)cc2)o1.
What is the InChIKey of (2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is XXJCXWWCVWCTBI-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-13-19(30-14(2)25-13)21(28)27-12-11-23(20(27)15-7-9-16(24)10-8-15)17-5-3-4-6-18(17)26-22(23)29/h3-10,20H,11-12H2,1-2H3,(H,26,29)/t20-,23+/m0/s1.
What are the key properties of (2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 405.43 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-2'-(4-fluorophenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166615956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).