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

C27H28N2O5S — CID 139561576

IUPACethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(C)(=O)=O)c2c1
InChIInChI=1S/C27H28N2O5S/c1-3-33-27(30)16-22-8-4-5-10-26(22)34-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(25(23)15-20)35(2,31)32/h4-15H,3,16-18,28H2,1-2H3
InChIKeyLYJKYSMTNVJEJI-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.26
Rot. Bonds9

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

ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate (PubChem CID 139561576) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
PubChem CID139561576
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(C)(=O)=O)c2c1
InChIInChI=1S/C27H28N2O5S/c1-3-33-27(30)16-22-8-4-5-10-26(22)34-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(25(23)15-20)35(2,31)32/h4-15H,3,16-18,28H2,1-2H3
InChIKeyLYJKYSMTNVJEJI-UHFFFAOYSA-N
XLogP4.26
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetate
CID 139561271
ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561313
2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetic acid
CID 139560373
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide
CID 159691109
ethyl 2-[2-[[4-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139575975
ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate
CID 175480035
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560157
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560148
methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate
CID 153350620
methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 153350754
3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate
CID 166658021
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 167617122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate (CID 139561576) is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(C)(=O)=O)c2c1.
What is the InChIKey of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
The InChIKey is LYJKYSMTNVJEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-3-33-27(30)16-22-8-4-5-10-26(22)34-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(25(23)15-20)35(2,31)32/h4-15H,3,16-18,28H2,1-2H3.
What are the key properties of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate has a molecular weight of 492.60 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139561576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).