2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid

C25H19F2N3O4S — CID 11641759

IUPAC2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=NN(Cc3ccccc3F)S(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H19F2N3O4S/c1-15-24(19-12-17(26)10-11-21(19)29(15)14-23(31)32)25-18-7-3-5-9-22(18)35(33,34)30(28-25)13-16-6-2-4-8-20(16)27/h2-12H,13-14H2,1H3,(H,31,32)
InChIKeyYQIYFXRLALQHCK-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.27
Rot. Bonds5

About 2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid

2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 11641759) has the molecular formula C25H19F2N3O4S and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
PubChem CID11641759
Molecular FormulaC25H19F2N3O4S
Molecular Weight495.51 g/mol
Exact Mass495.11
IUPAC Name2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=NN(Cc3ccccc3F)S(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H19F2N3O4S/c1-15-24(19-12-17(26)10-11-21(19)29(15)14-23(31)32)25-18-7-3-5-9-22(18)35(33,34)30(28-25)13-16-6-2-4-8-20(16)27/h2-12H,13-14H2,1H3,(H,31,32)
InChIKeyYQIYFXRLALQHCK-UHFFFAOYSA-N
XLogP4.27
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid (CID 11641759) is 2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid is Cc1c(C2=NN(Cc3ccccc3F)S(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is YQIYFXRLALQHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O4S/c1-15-24(19-12-17(26)10-11-21(19)29(15)14-23(31)32)25-18-7-3-5-9-22(18)35(33,34)30(28-25)13-16-6-2-4-8-20(16)27/h2-12H,13-14H2,1H3,(H,31,32).
What are the key properties of 2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid?
2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 495.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11641759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).