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

C26H22FN3O5S — CID 11663445

IUPAC2-[5-fluoro-3-[2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
SMILESCOc1ccc(CN2N=C(c3c(C)n(CC(=O)O)c4ccc(F)cc34)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C26H22FN3O5S/c1-16-25(21-13-18(27)9-12-22(21)29(16)15-24(31)32)26-20-5-3-4-6-23(20)36(33,34)30(28-26)14-17-7-10-19(35-2)11-8-17/h3-13H,14-15H2,1-2H3,(H,31,32)
InChIKeyVFTRSCFALHEQBF-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.14
Rot. Bonds6

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

2-[5-fluoro-3-[2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 11663445) has the molecular formula C26H22FN3O5S and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[5-fluoro-3-[2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
PubChem CID11663445
Molecular FormulaC26H22FN3O5S
Molecular Weight507.54 g/mol
Exact Mass507.13
IUPAC Name2-[5-fluoro-3-[2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
SMILESCOc1ccc(CN2N=C(c3c(C)n(CC(=O)O)c4ccc(F)cc34)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C26H22FN3O5S/c1-16-25(21-13-18(27)9-12-22(21)29(16)15-24(31)32)26-20-5-3-4-6-23(20)36(33,34)30(28-26)14-17-7-10-19(35-2)11-8-17/h3-13H,14-15H2,1-2H3,(H,31,32)
InChIKeyVFTRSCFALHEQBF-UHFFFAOYSA-N
XLogP4.14
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid (CID 11663445) is 2-[5-fluoro-3-[2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid is COc1ccc(CN2N=C(c3c(C)n(CC(=O)O)c4ccc(F)cc34)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[5-fluoro-3-[2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is VFTRSCFALHEQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5S/c1-16-25(21-13-18(27)9-12-22(21)29(16)15-24(31)32)26-20-5-3-4-6-23(20)36(33,34)30(28-26)14-17-7-10-19(35-2)11-8-17/h3-13H,14-15H2,1-2H3,(H,31,32).
What are the key properties of 2-[5-fluoro-3-[2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid?
2-[5-fluoro-3-[2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 507.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11663445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).