2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid

C39H50N2O7S2Si — CID 67118543

IUPAC2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
SMILESCCC(C(=O)O)C1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OC(C)CO[Si](c4ccccc4)(C(C)(C)C)C(C)(C)C)c3[nH]2)S1
InChIInChI=1S/C39H50N2O7S2Si/c1-10-31(37(42)43)34-23-40-36(49-34)32-21-26-20-28(48-27-16-18-29(19-17-27)50(9,44)45)22-33(35(26)41-32)47-25(2)24-46-51(38(3,4)5,39(6,7)8)30-14-12-11-13-15-30/h11-22,25,31,34,41H,10,23-24H2,1-9H3,(H,42,43)
InChIKeyAMFHKFGRJXTRSH-UHFFFAOYSA-N
MW751.06 g/mol
LogP8.57
Rot. Bonds13

About 2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid

2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid (PubChem CID 67118543) has the molecular formula C39H50N2O7S2Si and a molecular weight of 751.06 g/mol. Its IUPAC name is 2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
PubChem CID67118543
Molecular FormulaC39H50N2O7S2Si
Molecular Weight751.06 g/mol
Exact Mass750.28
IUPAC Name2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
SMILESCCC(C(=O)O)C1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OC(C)CO[Si](c4ccccc4)(C(C)(C)C)C(C)(C)C)c3[nH]2)S1
InChIInChI=1S/C39H50N2O7S2Si/c1-10-31(37(42)43)34-23-40-36(49-34)32-21-26-20-28(48-27-16-18-29(19-17-27)50(9,44)45)22-33(35(26)41-32)47-25(2)24-46-51(38(3,4)5,39(6,7)8)30-14-12-11-13-15-30/h11-22,25,31,34,41H,10,23-24H2,1-9H3,(H,42,43)
InChIKeyAMFHKFGRJXTRSH-UHFFFAOYSA-N
XLogP8.57
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.06
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid (CID 67118543) is 2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid is CCC(C(=O)O)C1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OC(C)CO[Si](c4ccccc4)(C(C)(C)C)C(C)(C)C)c3[nH]2)S1.
What is the InChIKey of 2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is AMFHKFGRJXTRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O7S2Si/c1-10-31(37(42)43)34-23-40-36(49-34)32-21-26-20-28(48-27-16-18-29(19-17-27)50(9,44)45)22-33(35(26)41-32)47-25(2)24-46-51(38(3,4)5,39(6,7)8)30-14-12-11-13-15-30/h11-22,25,31,34,41H,10,23-24H2,1-9H3,(H,42,43).
What are the key properties of 2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 751.06 g/mol, XLogP of 8.57, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-[1-[ditert-butyl(phenyl)silyl]oxypropan-2-yloxy]-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 67118543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).