ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate

C32H30FN3O5S — CID 175090189

IUPACethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(S(=O)(=O)Cc3ccccc3)c2c1
InChIInChI=1S/C32H30FN3O5S/c1-2-40-31(37)17-24-11-6-7-14-30(24)41-20-23-15-27(26-13-8-12-25(18-34)32(26)33)28-19-35-36(29(28)16-23)42(38,39)21-22-9-4-3-5-10-22/h3-16,19H,2,17-18,20-21,34H2,1H3
InChIKeyWCBYLOZSYIZIHN-UHFFFAOYSA-N
MW587.67 g/mol
LogP5.36
Rot. Bonds11

About ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate (PubChem CID 175090189) has the molecular formula C32H30FN3O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate
PubChem CID175090189
Molecular FormulaC32H30FN3O5S
Molecular Weight587.67 g/mol
Exact Mass587.19
IUPAC Nameethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(S(=O)(=O)Cc3ccccc3)c2c1
InChIInChI=1S/C32H30FN3O5S/c1-2-40-31(37)17-24-11-6-7-14-30(24)41-20-23-15-27(26-13-8-12-25(18-34)32(26)33)28-19-35-36(29(28)16-23)42(38,39)21-22-9-4-3-5-10-22/h3-16,19H,2,17-18,20-21,34H2,1H3
InChIKeyWCBYLOZSYIZIHN-UHFFFAOYSA-N
XLogP5.36
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate
CID 175480035
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 139560405
sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 158858538
ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561313
ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate
CID 156570065
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561247
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetate
CID 139561444
methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 153350754
O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate
CID 156570061
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139561185
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetate
CID 139561271
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561576

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate (CID 175090189) is ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(S(=O)(=O)Cc3ccccc3)c2c1.
What is the InChIKey of ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate?
The InChIKey is WCBYLOZSYIZIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O5S/c1-2-40-31(37)17-24-11-6-7-14-30(24)41-20-23-15-27(26-13-8-12-25(18-34)32(26)33)28-19-35-36(29(28)16-23)42(38,39)21-22-9-4-3-5-10-22/h3-16,19H,2,17-18,20-21,34H2,1H3.
What are the key properties of ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate has a molecular weight of 587.67 g/mol, XLogP of 5.36, 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-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 175090189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).