3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C23H19N3O2S — CID 57403607

IUPAC3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1c(C2=NS(=O)(=O)c3ccccc3N2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C23H19N3O2S/c1-16-22(23-24-19-12-6-8-14-21(19)29(27,28)25-23)18-11-5-7-13-20(18)26(16)15-17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,24,25)
InChIKeyOLFBGQGPJJFDIV-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.56
Rot. Bonds3

About 3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 57403607) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID57403607
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1c(C2=NS(=O)(=O)c3ccccc3N2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C23H19N3O2S/c1-16-22(23-24-19-12-6-8-14-21(19)29(27,28)25-23)18-11-5-7-13-20(18)26(16)15-17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,24,25)
InChIKeyOLFBGQGPJJFDIV-UHFFFAOYSA-N
XLogP4.56
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 57403607) is 3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1c(C2=NS(=O)(=O)c3ccccc3N2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is OLFBGQGPJJFDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-16-22(23-24-19-12-6-8-14-21(19)29(27,28)25-23)18-11-5-7-13-20(18)26(16)15-17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,24,25).
What are the key properties of 3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 401.49 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-2-methylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 57403607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).