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

C21H23FN2O4S — CID 164675186

IUPACethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c([C@H](C)N)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H23FN2O4S/c1-4-28-21(25)20-18(16-7-5-6-15(12(2)23)19(16)24-20)13-8-9-14(17(22)10-13)11-29(3,26)27/h5-10,12,24H,4,11,23H2,1-3H3/t12-/m0/s1
InChIKeyJKVSUCCENKQLHO-LBPRGKRZSA-N
MW418.49 g/mol
LogP3.71
Rot. Bonds6

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

ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (PubChem CID 164675186) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
PubChem CID164675186
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Nameethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c([C@H](C)N)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H23FN2O4S/c1-4-28-21(25)20-18(16-7-5-6-15(12(2)23)19(16)24-20)13-8-9-14(17(22)10-13)11-29(3,26)27/h5-10,12,24H,4,11,23H2,1-3H3/t12-/m0/s1
InChIKeyJKVSUCCENKQLHO-LBPRGKRZSA-N
XLogP3.71
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (CID 164675186) is ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c([C@H](C)N)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1.
What is the InChIKey of ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The InChIKey is JKVSUCCENKQLHO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-4-28-21(25)20-18(16-7-5-6-15(12(2)23)19(16)24-20)13-8-9-14(17(22)10-13)11-29(3,26)27/h5-10,12,24H,4,11,23H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 164675186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).