2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid

C29H30ClNO5S — CID 58639191

IUPAC2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)N2CC3(CCCCC3)c3cc(-c4ccc(Cl)cc4C)ccc32)ccc1OCC(=O)O
InChIInChI=1S/C29H30ClNO5S/c1-19-14-22(30)7-9-24(19)21-6-10-26-25(16-21)29(12-4-3-5-13-29)18-31(26)37(34,35)23-8-11-27(20(2)15-23)36-17-28(32)33/h6-11,14-16H,3-5,12-13,17-18H2,1-2H3,(H,32,33)
InChIKeyUPZMVBBXSSDWFM-UHFFFAOYSA-N
MW540.08 g/mol
LogP6.50
Rot. Bonds6

About 2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid

2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid (PubChem CID 58639191) has the molecular formula C29H30ClNO5S and a molecular weight of 540.08 g/mol. Its IUPAC name is 2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
PubChem CID58639191
Molecular FormulaC29H30ClNO5S
Molecular Weight540.08 g/mol
Exact Mass539.15
IUPAC Name2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)N2CC3(CCCCC3)c3cc(-c4ccc(Cl)cc4C)ccc32)ccc1OCC(=O)O
InChIInChI=1S/C29H30ClNO5S/c1-19-14-22(30)7-9-24(19)21-6-10-26-25(16-21)29(12-4-3-5-13-29)18-31(26)37(34,35)23-8-11-27(20(2)15-23)36-17-28(32)33/h6-11,14-16H,3-5,12-13,17-18H2,1-2H3,(H,32,33)
InChIKeyUPZMVBBXSSDWFM-UHFFFAOYSA-N
XLogP6.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.08
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 58639189
2-[4-[5-(4-ethenylphenyl)-7-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58639209
2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
CID 70673336
2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid
CID 58639214
2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid
CID 11530882
2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 143321681
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
2-(4-chloro-2-methylphenoxy)-N-(4-methylphenyl)sulfonylacetamide
CID 14870431
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4619509
2-[4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]acetic acid
CID 39832528
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-methylphenoxy]acetamide
CID 28555324
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid (CID 58639191) is 2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid is Cc1cc(S(=O)(=O)N2CC3(CCCCC3)c3cc(-c4ccc(Cl)cc4C)ccc32)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
The InChIKey is UPZMVBBXSSDWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO5S/c1-19-14-22(30)7-9-24(19)21-6-10-26-25(16-21)29(12-4-3-5-13-29)18-31(26)37(34,35)23-8-11-27(20(2)15-23)36-17-28(32)33/h6-11,14-16H,3-5,12-13,17-18H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid has a molecular weight of 540.08 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58639191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).