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

C33H31FN2O3 — CID 175480035

IUPACethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2ccccc2-c2cccc(CN)c2F)c2ccn(C)c2c1
InChIInChI=1S/C33H31FN2O3/c1-3-38-32(37)19-23-9-4-7-14-31(23)39-21-22-17-29(27-15-16-36(2)30(27)18-22)26-12-6-5-11-25(26)28-13-8-10-24(20-35)33(28)34/h4-18H,3,19-21,35H2,1-2H3
InChIKeyKSHOQNMXIPJMDO-UHFFFAOYSA-N
MW522.62 g/mol
LogP6.79
Rot. Bonds9

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

ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate (PubChem CID 175480035) has the molecular formula C33H31FN2O3 and a molecular weight of 522.62 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate
PubChem CID175480035
Molecular FormulaC33H31FN2O3
Molecular Weight522.62 g/mol
Exact Mass522.23
IUPAC Nameethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2ccccc2-c2cccc(CN)c2F)c2ccn(C)c2c1
InChIInChI=1S/C33H31FN2O3/c1-3-38-32(37)19-23-9-4-7-14-31(23)39-21-22-17-29(27-15-16-36(2)30(27)18-22)26-12-6-5-11-25(26)28-13-8-10-24(20-35)33(28)34/h4-18H,3,19-21,35H2,1-2H3
InChIKeyKSHOQNMXIPJMDO-UHFFFAOYSA-N
XLogP6.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate
CID 175090189
O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate
CID 156570061
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 139560405
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetate
CID 139561444
ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561313
methyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 153350754
ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate
CID 156570065
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate
CID 139561452
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)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561576
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetate
CID 139561271
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139561185

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate (CID 175480035) is ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2ccccc2-c2cccc(CN)c2F)c2ccn(C)c2c1.
What is the InChIKey of ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate?
The InChIKey is KSHOQNMXIPJMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2O3/c1-3-38-32(37)19-23-9-4-7-14-31(23)39-21-22-17-29(27-15-16-36(2)30(27)18-22)26-12-6-5-11-25(26)28-13-8-10-24(20-35)33(28)34/h4-18H,3,19-21,35H2,1-2H3.
What are the key properties of ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate has a molecular weight of 522.62 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 175480035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).