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

C20H18F2N2O4S2 — CID 174572250

IUPAC3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCS(=O)(=O)C(N)C1c2cc(F)ccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C20H18F2N2O4S2/c1-30(27,28)19(23)17-14-7-11(21)2-4-15(14)24(18(17)20(25)26)8-10-9-29-16-5-3-12(22)6-13(10)16/h2-7,9,17-19H,8,23H2,1H3,(H,25,26)
InChIKeyPLJMCJCHESZSOS-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.07
Rot. Bonds5

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

3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 174572250) has the molecular formula C20H18F2N2O4S2 and a molecular weight of 452.50 g/mol. Its IUPAC name is 3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID174572250
Molecular FormulaC20H18F2N2O4S2
Molecular Weight452.50 g/mol
Exact Mass452.07
IUPAC Name3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCS(=O)(=O)C(N)C1c2cc(F)ccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C20H18F2N2O4S2/c1-30(27,28)19(23)17-14-7-11(21)2-4-15(14)24(18(17)20(25)26)8-10-9-29-16-5-3-12(22)6-13(10)16/h2-7,9,17-19H,8,23H2,1H3,(H,25,26)
InChIKeyPLJMCJCHESZSOS-UHFFFAOYSA-N
XLogP3.07
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.07
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]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (CID 174572250) is 3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is CS(=O)(=O)C(N)C1c2cc(F)ccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O.
What is the InChIKey of 3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is PLJMCJCHESZSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4S2/c1-30(27,28)19(23)17-14-7-11(21)2-4-15(14)24(18(17)20(25)26)8-10-9-29-16-5-3-12(22)6-13(10)16/h2-7,9,17-19H,8,23H2,1H3,(H,25,26).
What are the key properties of 3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
3-[amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 452.50 g/mol, XLogP of 3.07, 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]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 174572250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).