1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine]

C20H19F3N2O2S — CID 71729113

IUPAC1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine]
SMILESC=C1N(S(=O)(=O)C(F)(F)F)CCC12CN(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C20H19F3N2O2S/c1-15-19(11-12-25(15)28(26,27)20(21,22)23)14-24(13-16-7-3-2-4-8-16)18-10-6-5-9-17(18)19/h2-10H,1,11-14H2
InChIKeyKHZMQMUGUSWBGR-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.01
Rot. Bonds3

About 1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine]

1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine] (PubChem CID 71729113) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine].

Molecular Properties

Compound Name1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine]
PubChem CID71729113
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine]
SMILESC=C1N(S(=O)(=O)C(F)(F)F)CCC12CN(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C20H19F3N2O2S/c1-15-19(11-12-25(15)28(26,27)20(21,22)23)14-24(13-16-7-3-2-4-8-16)18-10-6-5-9-17(18)19/h2-10H,1,11-14H2
InChIKeyKHZMQMUGUSWBGR-UHFFFAOYSA-N
XLogP4.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine]?
The IUPAC name of 1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine] (CID 71729113) is 1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine].
What is the SMILES notation for 1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine]?
The canonical SMILES for 1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine] is C=C1N(S(=O)(=O)C(F)(F)F)CCC12CN(Cc1ccccc1)c1ccccc12.
What is the InChIKey of 1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine]?
The InChIKey is KHZMQMUGUSWBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c1-15-19(11-12-25(15)28(26,27)20(21,22)23)14-24(13-16-7-3-2-4-8-16)18-10-6-5-9-17(18)19/h2-10H,1,11-14H2.
What are the key properties of 1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine]?
1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine] has a molecular weight of 408.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2'-methylidene-1'-(trifluoromethylsulfonyl)spiro[2H-indole-3,3'-pyrrolidine] is sourced from PubChem (CID 71729113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).