2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide

C24H32N4O3 — CID 168892962

IUPAC2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide
SMILESCCCC(CCC)(CCC)NC(=O)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C24H32N4O3/c1-4-11-23(12-5-2,13-6-3)27-20(29)21(30)28-16-24(14-17(28)15-25)18-9-7-8-10-19(18)26-22(24)31/h7-10,17H,4-6,11-14,16H2,1-3H3,(H,26,31)(H,27,29)/t17-,24-/m0/s1
InChIKeyDQLKLUATTUBUEM-XDHUDOTRSA-N
MW424.55 g/mol
LogP3.26
Rot. Bonds7

About 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide

2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide (PubChem CID 168892962) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide.

Molecular Properties

Compound Name2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide
PubChem CID168892962
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide
SMILESCCCC(CCC)(CCC)NC(=O)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C24H32N4O3/c1-4-11-23(12-5-2,13-6-3)27-20(29)21(30)28-16-24(14-17(28)15-25)18-9-7-8-10-19(18)26-22(24)31/h7-10,17H,4-6,11-14,16H2,1-3H3,(H,26,31)(H,27,29)/t17-,24-/m0/s1
InChIKeyDQLKLUATTUBUEM-XDHUDOTRSA-N
XLogP3.26
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide?
The IUPAC name of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide (CID 168892962) is 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide.
What is the SMILES notation for 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide?
The canonical SMILES for 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide is CCCC(CCC)(CCC)NC(=O)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide?
The InChIKey is DQLKLUATTUBUEM-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-4-11-23(12-5-2,13-6-3)27-20(29)21(30)28-16-24(14-17(28)15-25)18-9-7-8-10-19(18)26-22(24)31/h7-10,17H,4-6,11-14,16H2,1-3H3,(H,26,31)(H,27,29)/t17-,24-/m0/s1.
What are the key properties of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide?
2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide has a molecular weight of 424.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(4-propylheptan-4-yl)acetamide is sourced from PubChem (CID 168892962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).