(2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one

C31H25NO4S — CID 177406664

IUPAC(2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(Cc4ccccc4C3=O)/C2=C/C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C31H25NO4S/c1-21-10-14-26(15-11-21)37(35,36)32-17-16-31(20-25-8-4-5-9-27(25)30(31)34)29(32)19-28(33)24-13-12-22-6-2-3-7-23(22)18-24/h2-15,18-19H,16-17,20H2,1H3/b29-19-
InChIKeyBMSHYDQHDFVPMW-CEUNXORHSA-N
MW507.61 g/mol
LogP5.73
Rot. Bonds4

About (2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one

(2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one (PubChem CID 177406664) has the molecular formula C31H25NO4S and a molecular weight of 507.61 g/mol. Its IUPAC name is (2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one
PubChem CID177406664
Molecular FormulaC31H25NO4S
Molecular Weight507.61 g/mol
Exact Mass507.15
IUPAC Name(2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(Cc4ccccc4C3=O)/C2=C/C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C31H25NO4S/c1-21-10-14-26(15-11-21)37(35,36)32-17-16-31(20-25-8-4-5-9-27(25)30(31)34)29(32)19-28(33)24-13-12-22-6-2-3-7-23(22)18-24/h2-15,18-19H,16-17,20H2,1H3/b29-19-
InChIKeyBMSHYDQHDFVPMW-CEUNXORHSA-N
XLogP5.73
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1'-(4-Methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one
CID 135033718
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone
CID 46930111
4'-Benzoyl-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrolidine]-2'-one
CID 132595480
4'-(3,4-Dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one
CID 138964728
(3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one
CID 139188654
1-[2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-6-yl]ethanone
CID 139249398
(2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936050
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936054
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936059
(2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936060
(2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one
CID 162405746
(2S,2'E)-2'-benzylidene-1'-(4-methylphenyl)sulfonylspiro[3,4-dihydronaphthalene-2,3'-pyrrolidine]-1-one
CID 168304477

Frequently Asked Questions

What is the IUPAC name of (2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one?
The IUPAC name of (2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one (CID 177406664) is (2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one.
What is the SMILES notation for (2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one?
The canonical SMILES for (2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one is Cc1ccc(S(=O)(=O)N2CCC3(Cc4ccccc4C3=O)/C2=C/C(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of (2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one?
The InChIKey is BMSHYDQHDFVPMW-CEUNXORHSA-N. The full InChI is InChI=1S/C31H25NO4S/c1-21-10-14-26(15-11-21)37(35,36)32-17-16-31(20-25-8-4-5-9-27(25)30(31)34)29(32)19-28(33)24-13-12-22-6-2-3-7-23(22)18-24/h2-15,18-19H,16-17,20H2,1H3/b29-19-.
What are the key properties of (2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one?
(2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one has a molecular weight of 507.61 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one is sourced from PubChem (CID 177406664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).