1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine]

C27H28N2O2S — CID 15507651

IUPAC1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine]
SMILESC=C1CN(Cc2ccccc2)CC2(C1)CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C27H28N2O2S/c1-21-12-14-24(15-13-21)32(30,31)29-20-27(25-10-6-7-11-26(25)29)16-22(2)17-28(19-27)18-23-8-4-3-5-9-23/h3-15H,2,16-20H2,1H3
InChIKeyDTMBKKCFRKYOGQ-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.90
Rot. Bonds4

About 1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine]

1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine] (PubChem CID 15507651) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine].

Molecular Properties

Compound Name1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine]
PubChem CID15507651
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine]
SMILESC=C1CN(Cc2ccccc2)CC2(C1)CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C27H28N2O2S/c1-21-12-14-24(15-13-21)32(30,31)29-20-27(25-10-6-7-11-26(25)29)16-22(2)17-28(19-27)18-23-8-4-3-5-9-23/h3-15H,2,16-20H2,1H3
InChIKeyDTMBKKCFRKYOGQ-UHFFFAOYSA-N
XLogP4.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole
CID 102407362
1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127031827
1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
CID 18323613
1'-(benzenesulfonyl)spiro[1,3-dihydropyrrolizine-2,3'-2H-indole]
CID 14931608
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007357
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
(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
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]
CID 139187922
1-[4-(2-methoxypropan-2-yl)phenyl]sulfonylspiro[2H-indole-3,1'-cyclopentane]
CID 170540669
1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,1'-cyclohexane]
CID 174158811

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine]?
The IUPAC name of 1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine] (CID 15507651) is 1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine].
What is the SMILES notation for 1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine]?
The canonical SMILES for 1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine] is C=C1CN(Cc2ccccc2)CC2(C1)CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc12.
What is the InChIKey of 1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine]?
The InChIKey is DTMBKKCFRKYOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-21-12-14-24(15-13-21)32(30,31)29-20-27(25-10-6-7-11-26(25)29)16-22(2)17-28(19-27)18-23-8-4-3-5-9-23/h3-15H,2,16-20H2,1H3.
What are the key properties of 1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine]?
1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine] has a molecular weight of 444.60 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine] is sourced from PubChem (CID 15507651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).