(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one

C32H27F3N2O3S — CID 11813860

IUPAC(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H27F3N2O3S/c1-22-11-17-26(18-12-22)41(39,40)37-20-19-31(29(37)24-13-15-25(16-14-24)32(33,34)35)27-9-5-6-10-28(27)36(30(31)38)21-23-7-3-2-4-8-23/h2-18,29H,19-21H2,1H3/t29-,31-/m1/s1
InChIKeyZEZCFTHMVJKRDO-BVRKHOPBSA-N
MW576.64 g/mol
LogP6.63
Rot. Bonds5

About (2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one

(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 11813860) has the molecular formula C32H27F3N2O3S and a molecular weight of 576.64 g/mol. Its IUPAC name is (2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one
PubChem CID11813860
Molecular FormulaC32H27F3N2O3S
Molecular Weight576.64 g/mol
Exact Mass576.17
IUPAC Name(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H27F3N2O3S/c1-22-11-17-26(18-12-22)41(39,40)37-20-19-31(29(37)24-13-15-25(16-14-24)32(33,34)35)27-9-5-6-10-28(27)36(30(31)38)21-23-7-3-2-4-8-23/h2-18,29H,19-21H2,1H3/t29-,31-/m1/s1
InChIKeyZEZCFTHMVJKRDO-BVRKHOPBSA-N
XLogP6.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007357
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007365
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 101007371
3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305344
(2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one
CID 132536185
1,3-bis(4-methylphenyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[imidazolidine-2,3'-indole]-2'-one
CID 5306160
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010
1-ethyl-1'-(4-methylphenyl)sulfonylspiro[indole-3,4'-piperidine]-2-one
CID 91904617
2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 135021505
(1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
CID 132533100
3-[[(1R,2R)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246101
1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine
CID 162400134

Frequently Asked Questions

What is the IUPAC name of (2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one (CID 11813860) is (2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one is Cc1ccc(S(=O)(=O)N2CC[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is ZEZCFTHMVJKRDO-BVRKHOPBSA-N. The full InChI is InChI=1S/C32H27F3N2O3S/c1-22-11-17-26(18-12-22)41(39,40)37-20-19-31(29(37)24-13-15-25(16-14-24)32(33,34)35)27-9-5-6-10-28(27)36(30(31)38)21-23-7-3-2-4-8-23/h2-18,29H,19-21H2,1H3/t29-,31-/m1/s1.
What are the key properties of (2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one?
(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 576.64 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 11813860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).