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

C21H18F2N2O4S — CID 174572263

IUPAC3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCOC(=O)C(N)C1c2cc(F)ccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C21H18F2N2O4S/c1-29-21(28)18(24)17-14-7-11(22)2-4-15(14)25(19(17)20(26)27)8-10-9-30-16-5-3-12(23)6-13(10)16/h2-7,9,17-19H,8,24H2,1H3,(H,26,27)
InChIKeyYAMSMXJLEKSQFR-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.24
Rot. Bonds5

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

3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 174572263) has the molecular formula C21H18F2N2O4S and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID174572263
Molecular FormulaC21H18F2N2O4S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCOC(=O)C(N)C1c2cc(F)ccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C21H18F2N2O4S/c1-29-21(28)18(24)17-14-7-11(22)2-4-15(14)25(19(17)20(26)27)8-10-9-30-16-5-3-12(23)6-13(10)16/h2-7,9,17-19H,8,24H2,1H3,(H,26,27)
InChIKeyYAMSMXJLEKSQFR-UHFFFAOYSA-N
XLogP3.24
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.24
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)-5-fluoro-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)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (CID 174572263) is 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-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)-5-fluoro-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)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is COC(=O)C(N)C1c2cc(F)ccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O.
What is the InChIKey of 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is YAMSMXJLEKSQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S/c1-29-21(28)18(24)17-14-7-11(22)2-4-15(14)25(19(17)20(26)27)8-10-9-30-16-5-3-12(23)6-13(10)16/h2-7,9,17-19H,8,24H2,1H3,(H,26,27).
What are the key properties of 3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
3-(1-amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 3.24, 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)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 174572263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).