2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid

C31H33NO5S — CID 58639209

IUPAC2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
SMILESC=Cc1ccc(-c2cc(C)c3c(c2)C2(CCCCC2)CN3S(=O)(=O)c2ccc(OCC(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H33NO5S/c1-4-23-8-10-24(11-9-23)25-16-22(3)30-27(18-25)31(14-6-5-7-15-31)20-32(30)38(35,36)26-12-13-28(21(2)17-26)37-19-29(33)34/h4,8-13,16-18H,1,5-7,14-15,19-20H2,2-3H3,(H,33,34)
InChIKeySUCMWKKIRYJKPS-UHFFFAOYSA-N
MW531.67 g/mol
LogP6.49
Rot. Bonds7

About 2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid

2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid (PubChem CID 58639209) has the molecular formula C31H33NO5S and a molecular weight of 531.67 g/mol. Its IUPAC name is 2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
PubChem CID58639209
Molecular FormulaC31H33NO5S
Molecular Weight531.67 g/mol
Exact Mass531.21
IUPAC Name2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
SMILESC=Cc1ccc(-c2cc(C)c3c(c2)C2(CCCCC2)CN3S(=O)(=O)c2ccc(OCC(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H33NO5S/c1-4-23-8-10-24(11-9-23)25-16-22(3)30-27(18-25)31(14-6-5-7-15-31)20-32(30)38(35,36)26-12-13-28(21(2)17-26)37-19-29(33)34/h4,8-13,16-18H,1,5-7,14-15,19-20H2,2-3H3,(H,33,34)
InChIKeySUCMWKKIRYJKPS-UHFFFAOYSA-N
XLogP6.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58639191
2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 58639189
2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 143321681
2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid
CID 58639214
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid
CID 2228874
2-[4-[(3,5-difluorophenyl)sulfamoyl]-2-methylphenoxy]acetic acid
CID 51127956
2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58901940
4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 2221977
3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107324137
1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 56556573
2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
CID 70673336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid (CID 58639209) is 2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid is C=Cc1ccc(-c2cc(C)c3c(c2)C2(CCCCC2)CN3S(=O)(=O)c2ccc(OCC(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
The InChIKey is SUCMWKKIRYJKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5S/c1-4-23-8-10-24(11-9-23)25-16-22(3)30-27(18-25)31(14-6-5-7-15-31)20-32(30)38(35,36)26-12-13-28(21(2)17-26)37-19-29(33)34/h4,8-13,16-18H,1,5-7,14-15,19-20H2,2-3H3,(H,33,34).
What are the key properties of 2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid has a molecular weight of 531.67 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58639209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).