ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate

C28H24N2O6S2 — CID 66897604

IUPACethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OCc4ccccc4)c3[nH]2)s1
InChIInChI=1S/C28H24N2O6S2/c1-3-34-28(31)25-16-29-27(37-25)23-14-19-13-21(36-20-9-11-22(12-10-20)38(2,32)33)15-24(26(19)30-23)35-17-18-7-5-4-6-8-18/h4-16,30H,3,17H2,1-2H3
InChIKeyIPACTVPHFJOUQS-UHFFFAOYSA-N
MW548.64 g/mol
LogP6.24
Rot. Bonds9

About ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 66897604) has the molecular formula C28H24N2O6S2 and a molecular weight of 548.64 g/mol. Its IUPAC name is ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID66897604
Molecular FormulaC28H24N2O6S2
Molecular Weight548.64 g/mol
Exact Mass548.11
IUPAC Nameethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OCc4ccccc4)c3[nH]2)s1
InChIInChI=1S/C28H24N2O6S2/c1-3-34-28(31)25-16-29-27(37-25)23-14-19-13-21(36-20-9-11-22(12-10-20)38(2,32)33)15-24(26(19)30-23)35-17-18-7-5-4-6-8-18/h4-16,30H,3,17H2,1-2H3
InChIKeyIPACTVPHFJOUQS-UHFFFAOYSA-N
XLogP6.24
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate (CID 66897604) is ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OCc4ccccc4)c3[nH]2)s1.
What is the InChIKey of ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is IPACTVPHFJOUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6S2/c1-3-34-28(31)25-16-29-27(37-25)23-14-19-13-21(36-20-9-11-22(12-10-20)38(2,32)33)15-24(26(19)30-23)35-17-18-7-5-4-6-8-18/h4-16,30H,3,17H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 66897604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).