(2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid

C22H26N2O5S — CID 171322090

IUPAC(2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
SMILESCCS(=O)(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1CCc1ccccc1.O=CO
InChIInChI=1S/C21H24N2O3S.CH2O2/c1-2-27(25,26)23-15-14-21(17-10-6-7-11-18(17)22-20(21)24)19(23)13-12-16-8-4-3-5-9-16;2-1-3/h3-11,19H,2,12-15H2,1H3,(H,22,24);1H,(H,2,3)/t19-,21+;/m0./s1
InChIKeyBCMIMOKOXCVFRP-LZAGWAHOSA-N
MW430.53 g/mol
LogP2.63
Rot. Bonds5

About (2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid

(2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid (PubChem CID 171322090) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid.

Molecular Properties

Compound Name(2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
PubChem CID171322090
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
SMILESCCS(=O)(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1CCc1ccccc1.O=CO
InChIInChI=1S/C21H24N2O3S.CH2O2/c1-2-27(25,26)23-15-14-21(17-10-6-7-11-18(17)22-20(21)24)19(23)13-12-16-8-4-3-5-9-16;2-1-3/h3-11,19H,2,12-15H2,1H3,(H,22,24);1H,(H,2,3)/t19-,21+;/m0./s1
InChIKeyBCMIMOKOXCVFRP-LZAGWAHOSA-N
XLogP2.63
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2'S,3S)-N,N-dimethyl-2-oxo-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-sulfonamide
CID 166614292
(2'S,3R)-1'-(2-ethoxyacetyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166612568
(2'S,3R)-2'-(2-phenylethyl)-1'-(pyrimidine-5-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166622561
(2'S,3R)-1'-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166612604
2-[2-oxo-2-[(2'S,3R)-2-oxo-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-yl]ethoxy]acetamide
CID 166621885
(2'S,3S)-1'-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166623275
1'-(cyclopropylmethylsulfonyl)-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid
CID 171322596
formic acid;N-[2-oxo-2-[(2'S,3R)-2-oxo-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-1'-yl]ethyl]thiophene-2-sulfonamide
CID 171686558
formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 171322196
(2'S,3S)-2'-propyl-1'-(3-pyridin-4-ylpropanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166618565
(2'S,3R)-1'-(3-methylsulfonylpropanoyl)-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166615313
formic acid;(2'S,3R)-1'-[2-[methyl(propan-2-yl)amino]acetyl]-2'-phenylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 171712728

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?
The IUPAC name of (2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid (CID 171322090) is (2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid.
What is the SMILES notation for (2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?
The canonical SMILES for (2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid is CCS(=O)(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@@H]1CCc1ccccc1.O=CO.
What is the InChIKey of (2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?
The InChIKey is BCMIMOKOXCVFRP-LZAGWAHOSA-N. The full InChI is InChI=1S/C21H24N2O3S.CH2O2/c1-2-27(25,26)23-15-14-21(17-10-6-7-11-18(17)22-20(21)24)19(23)13-12-16-8-4-3-5-9-16;2-1-3/h3-11,19H,2,12-15H2,1H3,(H,22,24);1H,(H,2,3)/t19-,21+;/m0./s1.
What are the key properties of (2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid?
(2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid has a molecular weight of 430.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-ethylsulfonyl-2'-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;formic acid is sourced from PubChem (CID 171322090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).