3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

C23H33NO2S — CID 158150141

IUPAC3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCSc1c(CC(C)(C)C(=O)O)n(CC2CCC2)c2cc(C(C)C)ccc12
InChIInChI=1S/C23H33NO2S/c1-6-27-21-18-11-10-17(15(2)3)12-19(18)24(14-16-8-7-9-16)20(21)13-23(4,5)22(25)26/h10-12,15-16H,6-9,13-14H2,1-5H3,(H,25,26)
InChIKeyFUZSYLJPUJSRMF-UHFFFAOYSA-N
MW387.59 g/mol
LogP6.33
Rot. Bonds8

About 3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 158150141) has the molecular formula C23H33NO2S and a molecular weight of 387.59 g/mol. Its IUPAC name is 3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID158150141
Molecular FormulaC23H33NO2S
Molecular Weight387.59 g/mol
Exact Mass387.22
IUPAC Name3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCSc1c(CC(C)(C)C(=O)O)n(CC2CCC2)c2cc(C(C)C)ccc12
InChIInChI=1S/C23H33NO2S/c1-6-27-21-18-11-10-17(15(2)3)12-19(18)24(14-16-8-7-9-16)20(21)13-23(4,5)22(25)26/h10-12,15-16H,6-9,13-14H2,1-5H3,(H,25,26)
InChIKeyFUZSYLJPUJSRMF-UHFFFAOYSA-N
XLogP6.33
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (CID 158150141) is 3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is CCSc1c(CC(C)(C)C(=O)O)n(CC2CCC2)c2cc(C(C)C)ccc12.
What is the InChIKey of 3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is FUZSYLJPUJSRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2S/c1-6-27-21-18-11-10-17(15(2)3)12-19(18)24(14-16-8-7-9-16)20(21)13-23(4,5)22(25)26/h10-12,15-16H,6-9,13-14H2,1-5H3,(H,25,26).
What are the key properties of 3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 387.59 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 158150141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).