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

C26H26FN3O5S — CID 139561313

IUPACethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2ccn(S(C)(=O)=O)c2c1
InChIInChI=1S/C26H26FN3O5S/c1-3-34-25(31)14-18-6-4-5-7-24(18)35-16-17-12-21(20-8-10-29-22(15-28)26(20)27)19-9-11-30(23(19)13-17)36(2,32)33/h4-13H,3,14-16,28H2,1-2H3
InChIKeyDMOPOFGSQURMCL-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.79
Rot. Bonds9

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

ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate (PubChem CID 139561313) has the molecular formula C26H26FN3O5S and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
PubChem CID139561313
Molecular FormulaC26H26FN3O5S
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC Nameethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2ccn(S(C)(=O)=O)c2c1
InChIInChI=1S/C26H26FN3O5S/c1-3-34-25(31)14-18-6-4-5-7-24(18)35-16-17-12-21(20-8-10-29-22(15-28)26(20)27)19-9-11-30(23(19)13-17)36(2,32)33/h4-13H,3,14-16,28H2,1-2H3
InChIKeyDMOPOFGSQURMCL-UHFFFAOYSA-N
XLogP3.79
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.79
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-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate (CID 139561313) is ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2ccn(S(C)(=O)=O)c2c1.
What is the InChIKey of ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
The InChIKey is DMOPOFGSQURMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5S/c1-3-34-25(31)14-18-6-4-5-7-24(18)35-16-17-12-21(20-8-10-29-22(15-28)26(20)27)19-9-11-30(23(19)13-17)36(2,32)33/h4-13H,3,14-16,28H2,1-2H3.
What are the key properties of ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate has a molecular weight of 511.58 g/mol, XLogP of 3.79, 9 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-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139561313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).