tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate

C30H29ClFN3O5S — CID 67316049

IUPACtert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(C2=NN(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C30H29ClFN3O5S/c1-19-28(24-17-21(32)11-14-25(24)34(19)18-27(36)40-30(2,3)4)29-23-7-5-6-8-26(23)41(37,38)35(33-29)15-16-39-22-12-9-20(31)10-13-22/h5-14,17H,15-16,18H2,1-4H3
InChIKeyPZJLXDDFFNFDKF-UHFFFAOYSA-N
MW598.10 g/mol
LogP5.92
Rot. Bonds7

About tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate

tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 67316049) has the molecular formula C30H29ClFN3O5S and a molecular weight of 598.10 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID67316049
Molecular FormulaC30H29ClFN3O5S
Molecular Weight598.10 g/mol
Exact Mass597.15
IUPAC Nametert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(C2=NN(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C30H29ClFN3O5S/c1-19-28(24-17-21(32)11-14-25(24)34(19)18-27(36)40-30(2,3)4)29-23-7-5-6-8-26(23)41(37,38)35(33-29)15-16-39-22-12-9-20(31)10-13-22/h5-14,17H,15-16,18H2,1-4H3
InChIKeyPZJLXDDFFNFDKF-UHFFFAOYSA-N
XLogP5.92
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.10
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate (CID 67316049) is tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate is Cc1c(C2=NN(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is PZJLXDDFFNFDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN3O5S/c1-19-28(24-17-21(32)11-14-25(24)34(19)18-27(36)40-30(2,3)4)29-23-7-5-6-8-26(23)41(37,38)35(33-29)15-16-39-22-12-9-20(31)10-13-22/h5-14,17H,15-16,18H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate?
tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 598.10 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 67316049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).