2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid

C17H14Br2FNO5S — CID 122506288

IUPAC2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(Oc2cncc(Br)c2)c2c1[C@H](CC(=O)O)[C@H](F)C2Br
InChIInChI=1S/C17H14Br2FNO5S/c1-27(24,25)12-3-2-11(26-9-4-8(18)6-21-7-9)15-14(12)10(5-13(22)23)17(20)16(15)19/h2-4,6-7,10,16-17H,5H2,1H3,(H,22,23)/t10-,16?,17-/m0/s1
InChIKeySQKAHQDKGDQOKY-QOWIBRAASA-N
MW523.17 g/mol
LogP4.39
Rot. Bonds5

About 2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 122506288) has the molecular formula C17H14Br2FNO5S and a molecular weight of 523.17 g/mol. Its IUPAC name is 2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID122506288
Molecular FormulaC17H14Br2FNO5S
Molecular Weight523.17 g/mol
Exact Mass520.89
IUPAC Name2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(Oc2cncc(Br)c2)c2c1[C@H](CC(=O)O)[C@H](F)C2Br
InChIInChI=1S/C17H14Br2FNO5S/c1-27(24,25)12-3-2-11(26-9-4-8(18)6-21-7-9)15-14(12)10(5-13(22)23)17(20)16(15)19/h2-4,6-7,10,16-17H,5H2,1H3,(H,22,23)/t10-,16?,17-/m0/s1
InChIKeySQKAHQDKGDQOKY-QOWIBRAASA-N
XLogP4.39
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.17
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 122506288) is 2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid is CS(=O)(=O)c1ccc(Oc2cncc(Br)c2)c2c1[C@H](CC(=O)O)[C@H](F)C2Br.
What is the InChIKey of 2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is SQKAHQDKGDQOKY-QOWIBRAASA-N. The full InChI is InChI=1S/C17H14Br2FNO5S/c1-27(24,25)12-3-2-11(26-9-4-8(18)6-21-7-9)15-14(12)10(5-13(22)23)17(20)16(15)19/h2-4,6-7,10,16-17H,5H2,1H3,(H,22,23)/t10-,16?,17-/m0/s1.
What are the key properties of 2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 523.17 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-3-bromo-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 122506288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).