ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate

C30H34FN3O6S2 — CID 139575975

IUPACethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNS(=O)C(C)(C)C)c2F)c2ccn(S(C)(=O)=O)c2c1
InChIInChI=1S/C30H34FN3O6S2/c1-6-39-28(35)17-21-9-7-8-10-27(21)40-19-20-15-24(22-12-14-34(26(22)16-20)42(5,37)38)23-11-13-32-25(29(23)31)18-33-41(36)30(2,3)4/h7-16,33H,6,17-19H2,1-5H3
InChIKeyGQPPXADGRLIRNL-UHFFFAOYSA-N
MW615.75 g/mol
LogP4.89
Rot. Bonds11

About ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate (PubChem CID 139575975) has the molecular formula C30H34FN3O6S2 and a molecular weight of 615.75 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
PubChem CID139575975
Molecular FormulaC30H34FN3O6S2
Molecular Weight615.75 g/mol
Exact Mass615.19
IUPAC Nameethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNS(=O)C(C)(C)C)c2F)c2ccn(S(C)(=O)=O)c2c1
InChIInChI=1S/C30H34FN3O6S2/c1-6-39-28(35)17-21-9-7-8-10-27(21)40-19-20-15-24(22-12-14-34(26(22)16-20)42(5,37)38)23-11-13-32-25(29(23)31)18-33-41(36)30(2,3)4/h7-16,33H,6,17-19H2,1-5H3
InChIKeyGQPPXADGRLIRNL-UHFFFAOYSA-N
XLogP4.89
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.75
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate (CID 139575975) is ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNS(=O)C(C)(C)C)c2F)c2ccn(S(C)(=O)=O)c2c1.
What is the InChIKey of ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
The InChIKey is GQPPXADGRLIRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O6S2/c1-6-39-28(35)17-21-9-7-8-10-27(21)40-19-20-15-24(22-12-14-34(26(22)16-20)42(5,37)38)23-11-13-32-25(29(23)31)18-33-41(36)30(2,3)4/h7-16,33H,6,17-19H2,1-5H3.
What are the key properties of ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate has a molecular weight of 615.75 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139575975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).