2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid

C26H23N3O4S — CID 11619814

IUPAC2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=NN(CCc3ccccc3)S(=O)(=O)c3ccccc32)c2ccccc2n1CC(=O)O
InChIInChI=1S/C26H23N3O4S/c1-18-25(20-11-5-7-13-22(20)28(18)17-24(30)31)26-21-12-6-8-14-23(21)34(32,33)29(27-26)16-15-19-9-3-2-4-10-19/h2-14H,15-17H2,1H3,(H,30,31)
InChIKeyVXXINAOZODKNMY-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.03
Rot. Bonds6

About 2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid

2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 11619814) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
PubChem CID11619814
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=NN(CCc3ccccc3)S(=O)(=O)c3ccccc32)c2ccccc2n1CC(=O)O
InChIInChI=1S/C26H23N3O4S/c1-18-25(20-11-5-7-13-22(20)28(18)17-24(30)31)26-21-12-6-8-14-23(21)34(32,33)29(27-26)16-15-19-9-3-2-4-10-19/h2-14H,15-17H2,1H3,(H,30,31)
InChIKeyVXXINAOZODKNMY-UHFFFAOYSA-N
XLogP4.03
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
tert-butyl 2-[3-[2-[2-(4-chlorophenoxy)ethyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67316049
2-(2-methyl-3-sulfamoylindol-1-yl)acetic acid
CID 82696049
2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid
CID 143820974
acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
CID 70182591
3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 57403607
2-(2,5-dimethyl-3-quinolin-4-ylindol-1-yl)acetic acid
CID 10065219
2-[4-oxo-2-(2-phenylethyl)quinazolin-1-yl]acetic acid
CID 58788257
2-[3-(2-aminoacetyl)-2-methylindol-1-yl]acetic acid
CID 170858001
2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861230
2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid
CID 54160910

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid (CID 11619814) is 2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid is Cc1c(C2=NN(CCc3ccccc3)S(=O)(=O)c3ccccc32)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is VXXINAOZODKNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-18-25(20-11-5-7-13-22(20)28(18)17-24(30)31)26-21-12-6-8-14-23(21)34(32,33)29(27-26)16-15-19-9-3-2-4-10-19/h2-14H,15-17H2,1H3,(H,30,31).
What are the key properties of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid?
2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 473.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,1-dioxo-2-(2-phenylethyl)-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11619814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).