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)

C54H68N2O6S2Y2-2 — CID 159660327

IUPAC3-[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)
SMILES[CH2-]Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(C)cc1.[CH2-]Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)OCC)n2Cc1ccc(C)cc1.[Y].[Y]
InChIInChI=1S/C28H36NO3S.C26H32NO3S.2Y/c1-9-32-26(30)28(6,7)17-24-25(33-27(3,4)5)22-16-21(31-8)14-15-23(22)29(24)18-20-12-10-19(2)11-13-20;1-17-8-10-18(11-9-17)16-27-21-13-12-19(30-7)14-20(21)23(31-25(2,3)4)22(27)15-26(5,6)24(28)29;;/h10-16H,8-9,17-18H2,1-7H3;8-14H,7,15-16H2,1-6H3,(H,28,29);;/q2*-1;;
InChIKeyMKPJHVKEKCZMNA-UHFFFAOYSA-N
MW1083.09 g/mol
LogP13.90
Rot. Bonds15

About 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)

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) (PubChem CID 159660327) has the molecular formula C54H68N2O6S2Y2-2 and a molecular weight of 1083.09 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name3-[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)
PubChem CID159660327
Molecular FormulaC54H68N2O6S2Y2-2
Molecular Weight1083.09 g/mol
Exact Mass1082.26
IUPAC Name3-[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)
SMILES[CH2-]Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(C)cc1.[CH2-]Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)OCC)n2Cc1ccc(C)cc1.[Y].[Y]
InChIInChI=1S/C28H36NO3S.C26H32NO3S.2Y/c1-9-32-26(30)28(6,7)17-24-25(33-27(3,4)5)22-16-21(31-8)14-15-23(22)29(24)18-20-12-10-19(2)11-13-20;1-17-8-10-18(11-9-17)16-27-21-13-12-19(30-7)14-20(21)23(31-25(2,3)4)22(27)15-26(5,6)24(28)29;;/h10-16H,8-9,17-18H2,1-7H3;8-14H,7,15-16H2,1-6H3,(H,28,29);;/q2*-1;;
InChIKeyMKPJHVKEKCZMNA-UHFFFAOYSA-N
XLogP13.90
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.09
LogP ≤ 513.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is [CH2-]Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(C)cc1.[CH2-]Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)OCC)n2Cc1ccc(C)cc1.[Y].[Y].
What is the InChIKey of 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)?
The InChIKey is MKPJHVKEKCZMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36NO3S.C26H32NO3S.2Y/c1-9-32-26(30)28(6,7)17-24-25(33-27(3,4)5)22-16-21(31-8)14-15-23(22)29(24)18-20-12-10-19(2)11-13-20;1-17-8-10-18(11-9-17)16-27-21-13-12-19(30-7)14-20(21)23(31-25(2,3)4)22(27)15-26(5,6)24(28)29;;/h10-16H,8-9,17-18H2,1-7H3;8-14H,7,15-16H2,1-6H3,(H,28,29);;/q2*-1;;.
What are the key properties of 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)?
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) has a molecular weight of 1083.09 g/mol, XLogP of 13.90, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 159660327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).