3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

C31H41NO2S — CID 11409256

IUPAC3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C)c(Sc2c(CC(C)(C)C(=O)O)n(CC3CCCCC3)c3ccc(C(C)C)cc23)c1
InChIInChI=1S/C31H41NO2S/c1-20(2)24-14-15-26-25(17-24)29(35-28-16-21(3)12-13-22(28)4)27(18-31(5,6)30(33)34)32(26)19-23-10-8-7-9-11-23/h12-17,20,23H,7-11,18-19H2,1-6H3,(H,33,34)
InChIKeyVGLJXRHTURHEBE-UHFFFAOYSA-N
MW491.74 g/mol
LogP8.77
Rot. Bonds8

About 3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 11409256) has the molecular formula C31H41NO2S and a molecular weight of 491.74 g/mol. Its IUPAC name is 3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID11409256
Molecular FormulaC31H41NO2S
Molecular Weight491.74 g/mol
Exact Mass491.29
IUPAC Name3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C)c(Sc2c(CC(C)(C)C(=O)O)n(CC3CCCCC3)c3ccc(C(C)C)cc23)c1
InChIInChI=1S/C31H41NO2S/c1-20(2)24-14-15-26-25(17-24)29(35-28-16-21(3)12-13-22(28)4)27(18-31(5,6)30(33)34)32(26)19-23-10-8-7-9-11-23/h12-17,20,23H,7-11,18-19H2,1-6H3,(H,33,34)
InChIKeyVGLJXRHTURHEBE-UHFFFAOYSA-N
XLogP8.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.74
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

MK 886
CID 3651377
99U9GL8Gbl
CID 105049
MK886 sodium
CID 4519262
((1R)-6-Fluoro-8-(methylsulfonyl)-9-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11488860
2-((R)-6-fluoro-8-(methylsulfonyl)-9-((S)-1-phenylethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 52941281
[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
CID 134823954
(1,5-Dimethyl-3-phenylsulfanyl-1H-indol-2-yl)-acetic acid
CID 2043769
Methyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoate
CID 44389574
2-[6-Fluoro-8-methylsulfonyl-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 145969007
2-[6-Fluoro-8-methylsulfonyl-9-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 145969205
2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 145969532
Sodium; 3-[3-tert-butylsulfanyl-1-(4-chloro-benzyl)-5-isopropyl-1H-indol-2-yl]-2,2-dimethyl-propionate
CID 17756950

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (CID 11409256) is 3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is Cc1ccc(C)c(Sc2c(CC(C)(C)C(=O)O)n(CC3CCCCC3)c3ccc(C(C)C)cc23)c1.
What is the InChIKey of 3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is VGLJXRHTURHEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO2S/c1-20(2)24-14-15-26-25(17-24)29(35-28-16-21(3)12-13-22(28)4)27(18-31(5,6)30(33)34)32(26)19-23-10-8-7-9-11-23/h12-17,20,23H,7-11,18-19H2,1-6H3,(H,33,34).
What are the key properties of 3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 491.74 g/mol, XLogP of 8.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexylmethyl)-3-(2,5-dimethylphenyl)sulfanyl-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11409256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).