(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one

C31H27BrN2O3S — CID 101007365

IUPAC(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H27BrN2O3S/c1-22-11-17-26(18-12-22)38(36,37)34-20-19-31(29(34)24-13-15-25(32)16-14-24)27-9-5-6-10-28(27)33(30(31)35)21-23-7-3-2-4-8-23/h2-18,29H,19-21H2,1H3/t29-,31+/m1/s1
InChIKeyWBNATMBAAZQDIQ-VEEOACQBSA-N
MW587.54 g/mol
LogP6.38
Rot. Bonds5

About (2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one

(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 101007365) has the molecular formula C31H27BrN2O3S and a molecular weight of 587.54 g/mol. Its IUPAC name is (2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
PubChem CID101007365
Molecular FormulaC31H27BrN2O3S
Molecular Weight587.54 g/mol
Exact Mass586.09
IUPAC Name(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H27BrN2O3S/c1-22-11-17-26(18-12-22)38(36,37)34-20-19-31(29(34)24-13-15-25(32)16-14-24)27-9-5-6-10-28(27)33(30(31)35)21-23-7-3-2-4-8-23/h2-18,29H,19-21H2,1H3/t29-,31+/m1/s1
InChIKeyWBNATMBAAZQDIQ-VEEOACQBSA-N
XLogP6.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.54
LogP ≤ 56.38
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,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 11813860
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 101007371
(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
3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305344
(1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione
CID 71492151
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
CID 102290086
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
1-ethyl-1'-(4-methylphenyl)sulfonylspiro[indole-3,4'-piperidine]-2-one
CID 91904617
(1S,9R)-10-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
CID 132533100
2,4-bis(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682679
(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
CID 177392311

Frequently Asked Questions

What is the IUPAC name of (2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one (CID 101007365) is (2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one is Cc1ccc(S(=O)(=O)N2CC[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is WBNATMBAAZQDIQ-VEEOACQBSA-N. The full InChI is InChI=1S/C31H27BrN2O3S/c1-22-11-17-26(18-12-22)38(36,37)34-20-19-31(29(34)24-13-15-25(32)16-14-24)27-9-5-6-10-28(27)33(30(31)35)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,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one?
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 587.54 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 101007365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).