(3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

C20H17F3N2O3 — CID 95103757

IUPAC(3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCOc1ccc2c(c1)[C@]1(CCN(C(=O)c3ccccc3C(F)(F)F)C1)C(=O)N2
InChIInChI=1S/C20H17F3N2O3/c1-28-12-6-7-16-15(10-12)19(18(27)24-16)8-9-25(11-19)17(26)13-4-2-3-5-14(13)20(21,22)23/h2-7,10H,8-9,11H2,1H3,(H,24,27)/t19-/m1/s1
InChIKeyFEYMSBMYDFTECV-LJQANCHMSA-N
MW390.36 g/mol
LogP3.45
Rot. Bonds2

About (3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

(3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 95103757) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is (3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID95103757
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name(3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCOc1ccc2c(c1)[C@]1(CCN(C(=O)c3ccccc3C(F)(F)F)C1)C(=O)N2
InChIInChI=1S/C20H17F3N2O3/c1-28-12-6-7-16-15(10-12)19(18(27)24-16)8-9-25(11-19)17(26)13-4-2-3-5-14(13)20(21,22)23/h2-7,10H,8-9,11H2,1H3,(H,24,27)/t19-/m1/s1
InChIKeyFEYMSBMYDFTECV-LJQANCHMSA-N
XLogP3.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1'-(2-bromobenzoyl)-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103735
(3R)-1'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103581
1'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53176938
(3S)-5-methoxy-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103698
tert-butyl (3S)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706343
tert-butyl (3R)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706344
1'-(3-chlorobenzoyl)-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53177037
5-methoxy-1'-(2-phenoxyacetyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53177042
(3S)-N-(2-fluorophenyl)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 95103837
5-methoxy-1'-[2-(2-methylphenyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53177054
1'-(2-methoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53176926
(3R)-5-methoxy-N-(2-methylphenyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 95103847

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 95103757) is (3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is COc1ccc2c(c1)[C@]1(CCN(C(=O)c3ccccc3C(F)(F)F)C1)C(=O)N2.
What is the InChIKey of (3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is FEYMSBMYDFTECV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-28-12-6-7-16-15(10-12)19(18(27)24-16)8-9-25(11-19)17(26)13-4-2-3-5-14(13)20(21,22)23/h2-7,10H,8-9,11H2,1H3,(H,24,27)/t19-/m1/s1.
What are the key properties of (3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 390.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 95103757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).