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

C20H19FN2O4S2 — CID 175257610

IUPAC3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCS(=O)(=O)C(N)C1c2ccccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C20H19FN2O4S2/c1-29(26,27)19(22)17-13-4-2-3-5-15(13)23(18(17)20(24)25)9-11-10-28-16-7-6-12(21)8-14(11)16/h2-8,10,17-19H,9,22H2,1H3,(H,24,25)
InChIKeyJFEYKMSGOJGZFS-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.93
Rot. Bonds5

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

3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 175257610) has the molecular formula C20H19FN2O4S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID175257610
Molecular FormulaC20H19FN2O4S2
Molecular Weight434.51 g/mol
Exact Mass434.08
IUPAC Name3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCS(=O)(=O)C(N)C1c2ccccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C20H19FN2O4S2/c1-29(26,27)19(22)17-13-4-2-3-5-15(13)23(18(17)20(24)25)9-11-10-28-16-7-6-12(21)8-14(11)16/h2-8,10,17-19H,9,22H2,1H3,(H,24,25)
InChIKeyJFEYKMSGOJGZFS-UHFFFAOYSA-N
XLogP2.93
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (CID 175257610) is 3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is CS(=O)(=O)C(N)C1c2ccccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O.
What is the InChIKey of 3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is JFEYKMSGOJGZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S2/c1-29(26,27)19(22)17-13-4-2-3-5-15(13)23(18(17)20(24)25)9-11-10-28-16-7-6-12(21)8-14(11)16/h2-8,10,17-19H,9,22H2,1H3,(H,24,25).
What are the key properties of 3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 434.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 175257610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).