3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C29H32ClNO3S2 — CID 19098341

IUPAC3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cccs3)cc12
InChIInChI=1S/C29H32ClNO3S2/c1-28(2,3)36-26-23-15-21(34-18-22-7-6-14-35-22)12-13-24(23)31(17-19-8-10-20(30)11-9-19)25(26)16-29(4,5)27(32)33/h6-15H,16-18H2,1-5H3,(H,32,33)
InChIKeyVZTWQUCYIQSZAG-UHFFFAOYSA-N
MW542.17 g/mol
LogP8.53
Rot. Bonds9

About 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 19098341) has the molecular formula C29H32ClNO3S2 and a molecular weight of 542.17 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID19098341
Molecular FormulaC29H32ClNO3S2
Molecular Weight542.17 g/mol
Exact Mass541.15
IUPAC Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cccs3)cc12
InChIInChI=1S/C29H32ClNO3S2/c1-28(2,3)36-26-23-15-21(34-18-22-7-6-14-35-22)12-13-24(23)31(17-19-8-10-20(30)11-9-19)25(26)16-29(4,5)27(32)33/h6-15H,16-18H2,1-5H3,(H,32,33)
InChIKeyVZTWQUCYIQSZAG-UHFFFAOYSA-N
XLogP8.53
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.17
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 19098341) is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cccs3)cc12.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is VZTWQUCYIQSZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO3S2/c1-28(2,3)36-26-23-15-21(34-18-22-7-6-14-35-22)12-13-24(23)31(17-19-8-10-20(30)11-9-19)25(26)16-29(4,5)27(32)33/h6-15H,16-18H2,1-5H3,(H,32,33).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 542.17 g/mol, XLogP of 8.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 19098341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).