(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C23H23N5O3 — CID 166616384

IUPAC(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1nc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2CCc2ccccc2)[nH]c1=O
InChIInChI=1S/C23H23N5O3/c1-27-22(31)25-19(26-27)20(29)28-14-13-23(16-9-5-6-10-17(16)24-21(23)30)18(28)12-11-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,24,30)(H,25,26,31)/t18-,23+/m0/s1
InChIKeyYYTBVRQQFTXACM-FDDCHVKYSA-N
MW417.47 g/mol
LogP1.85
Rot. Bonds4

About (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166616384) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166616384
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1nc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2CCc2ccccc2)[nH]c1=O
InChIInChI=1S/C23H23N5O3/c1-27-22(31)25-19(26-27)20(29)28-14-13-23(16-9-5-6-10-17(16)24-21(23)30)18(28)12-11-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,24,30)(H,25,26,31)/t18-,23+/m0/s1
InChIKeyYYTBVRQQFTXACM-FDDCHVKYSA-N
XLogP1.85
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166616384) is (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is Cn1nc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2CCc2ccccc2)[nH]c1=O.
What is the InChIKey of (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is YYTBVRQQFTXACM-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-27-22(31)25-19(26-27)20(29)28-14-13-23(16-9-5-6-10-17(16)24-21(23)30)18(28)12-11-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,24,30)(H,25,26,31)/t18-,23+/m0/s1.
What are the key properties of (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 417.47 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166616384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).