3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid

C30H33NO3S — CID 25243701

IUPAC3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(SCc3ccc(CCc4ccccc4)cc3)c(CC(C)(C)C(=O)O)n(C)c2c1
InChIInChI=1S/C30H33NO3S/c1-30(2,29(32)33)19-27-28(25-17-16-24(34-4)18-26(25)31(27)3)35-20-23-14-12-22(13-15-23)11-10-21-8-6-5-7-9-21/h5-9,12-18H,10-11,19-20H2,1-4H3,(H,32,33)
InChIKeyNSZVGBIXVKJOMK-UHFFFAOYSA-N
MW487.67 g/mol
LogP6.92
Rot. Bonds10

About 3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid

3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 25243701) has the molecular formula C30H33NO3S and a molecular weight of 487.67 g/mol. Its IUPAC name is 3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID25243701
Molecular FormulaC30H33NO3S
Molecular Weight487.67 g/mol
Exact Mass487.22
IUPAC Name3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(SCc3ccc(CCc4ccccc4)cc3)c(CC(C)(C)C(=O)O)n(C)c2c1
InChIInChI=1S/C30H33NO3S/c1-30(2,29(32)33)19-27-28(25-17-16-24(34-4)18-26(25)31(27)3)35-20-23-14-12-22(13-15-23)11-10-21-8-6-5-7-9-21/h5-9,12-18H,10-11,19-20H2,1-4H3,(H,32,33)
InChIKeyNSZVGBIXVKJOMK-UHFFFAOYSA-N
XLogP6.92
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 25243701) is 3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid is COc1ccc2c(SCc3ccc(CCc4ccccc4)cc3)c(CC(C)(C)C(=O)O)n(C)c2c1.
What is the InChIKey of 3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is NSZVGBIXVKJOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3S/c1-30(2,29(32)33)19-27-28(25-17-16-24(34-4)18-26(25)31(27)3)35-20-23-14-12-22(13-15-23)11-10-21-8-6-5-7-9-21/h5-9,12-18H,10-11,19-20H2,1-4H3,(H,32,33).
What are the key properties of 3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 487.67 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methoxy-1-methyl-3-[[4-(2-phenylethyl)phenyl]methylsulfanyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 25243701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).