3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid

C21H19FN2O4S — CID 174557949

IUPAC3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCOC(=O)C(N)C1c2ccccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C21H19FN2O4S/c1-28-21(27)18(23)17-13-4-2-3-5-15(13)24(19(17)20(25)26)9-11-10-29-16-7-6-12(22)8-14(11)16/h2-8,10,17-19H,9,23H2,1H3,(H,25,26)
InChIKeyMOKWDBHGRPRIFY-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.10
Rot. Bonds5

About 3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid

3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 174557949) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID174557949
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCOC(=O)C(N)C1c2ccccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C21H19FN2O4S/c1-28-21(27)18(23)17-13-4-2-3-5-15(13)24(19(17)20(25)26)9-11-10-29-16-7-6-12(22)8-14(11)16/h2-8,10,17-19H,9,23H2,1H3,(H,25,26)
InChIKeyMOKWDBHGRPRIFY-UHFFFAOYSA-N
XLogP3.10
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (CID 174557949) is 3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is COC(=O)C(N)C1c2ccccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O.
What is the InChIKey of 3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is MOKWDBHGRPRIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-28-21(27)18(23)17-13-4-2-3-5-15(13)24(19(17)20(25)26)9-11-10-29-16-7-6-12(22)8-14(11)16/h2-8,10,17-19H,9,23H2,1H3,(H,25,26).
What are the key properties of 3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 174557949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).