ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate

C20H21FN2O4S — CID 166140246

IUPACethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(CN)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C20H21FN2O4S/c1-3-27-20(24)19-17(15-6-4-5-13(10-22)18(15)23-19)12-7-8-14(16(21)9-12)11-28(2,25)26/h4-9,23H,3,10-11,22H2,1-2H3
InChIKeyUPEHFVKEDHOULA-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.15
Rot. Bonds6

About ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate

ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (PubChem CID 166140246) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
PubChem CID166140246
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Nameethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(CN)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C20H21FN2O4S/c1-3-27-20(24)19-17(15-6-4-5-13(10-22)18(15)23-19)12-7-8-14(16(21)9-12)11-28(2,25)26/h4-9,23H,3,10-11,22H2,1-2H3
InChIKeyUPEHFVKEDHOULA-UHFFFAOYSA-N
XLogP3.15
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1H-Indole-2-carboxylic acid, 3-(phenylsulfonyl)-, ethyl ester
CID 506842
Ethyl 3-(2-aminoethyl)-1H-indole-2-carboxylate
CID 11064294
3-(4-Fluoro-phenylsulfanyl)-6-methanesulfonyl-1H-indole-2-carboxylic acid methyl ester
CID 44393943
3-(Dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride
CID 44533233
ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate
CID 118721192
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 164675188
methyl 3-(phenylsulfonyl)-1H-indole-2-carboxylate
CID 11415792
1h-Indole-2-carboxylic acid,3-(4-fluorophenyl)-,methyl ester
CID 11777847
7-[(1~{S})-1-[5-(carbamimidamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 166140124
7-[(1~{S})-1-[5-[2-(1-azanylcyclopropyl)ethyl]-2-oxidanylidene-1,3-oxazol-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 166140186
7-[(1S)-1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 166140285
7-[(1~{S})-1-[5-[(3-azanyl-3-methyl-azetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 166140300

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (CID 166140246) is ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(CN)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1.
What is the InChIKey of ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The InChIKey is UPEHFVKEDHOULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-3-27-20(24)19-17(15-6-4-5-13(10-22)18(15)23-19)12-7-8-14(16(21)9-12)11-28(2,25)26/h4-9,23H,3,10-11,22H2,1-2H3.
What are the key properties of ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(aminomethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 166140246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).