methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate

C26H33NO3S — CID 59248883

IUPACmethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(O)ccc2n1Cc1ccc(C)cc1
InChIInChI=1S/C26H33NO3S/c1-17-8-10-18(11-9-17)16-27-21-13-12-19(28)14-20(21)23(31-25(2,3)4)22(27)15-26(5,6)24(29)30-7/h8-14,28H,15-16H2,1-7H3
InChIKeyFOJMJGICPIBVLF-UHFFFAOYSA-N
MW439.62 g/mol
LogP6.34
Rot. Bonds6

About methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate

methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 59248883) has the molecular formula C26H33NO3S and a molecular weight of 439.62 g/mol. Its IUPAC name is methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate
PubChem CID59248883
Molecular FormulaC26H33NO3S
Molecular Weight439.62 g/mol
Exact Mass439.22
IUPAC Namemethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(O)ccc2n1Cc1ccc(C)cc1
InChIInChI=1S/C26H33NO3S/c1-17-8-10-18(11-9-17)16-27-21-13-12-19(28)14-20(21)23(31-25(2,3)4)22(27)15-26(5,6)24(29)30-7/h8-14,28H,15-16H2,1-7H3
InChIKeyFOJMJGICPIBVLF-UHFFFAOYSA-N
XLogP6.34
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

3-[3-tert-butylsulfanyl-5-methanidyloxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[3-tert-butylsulfanyl-5-methanidyloxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate;bis(yttrium)
CID 159660327
ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxyindol-2-yl]-2,2-dimethylpropanoate
CID 19935666
3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide
CID 170090943
methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 10417237
methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 59248884
ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
CID 67425900
ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
CID 52934126
3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide
CID 123912820
3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
CID 59237565
ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
CID 158079375
amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 153261988
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile
CID 170089039

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate (CID 59248883) is methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(O)ccc2n1Cc1ccc(C)cc1.
What is the InChIKey of methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is FOJMJGICPIBVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3S/c1-17-8-10-18(11-9-17)16-27-21-13-12-19(28)14-20(21)23(31-25(2,3)4)22(27)15-26(5,6)24(29)30-7/h8-14,28H,15-16H2,1-7H3.
What are the key properties of methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate?
methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 439.62 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 59248883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).