3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C19H18BrN3O2S — CID 57400084

IUPAC3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c2cc(Br)ccc21
InChIInChI=1S/C19H18BrN3O2S/c1-2-3-10-23-12-15(14-11-13(20)8-9-17(14)23)19-21-16-6-4-5-7-18(16)26(24,25)22-19/h4-9,11-12H,2-3,10H2,1H3,(H,21,22)
InChIKeyFFFICHQFVVTOKB-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.76
Rot. Bonds4

About 3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 57400084) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is 3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID57400084
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Name3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c2cc(Br)ccc21
InChIInChI=1S/C19H18BrN3O2S/c1-2-3-10-23-12-15(14-11-13(20)8-9-17(14)23)19-21-16-6-4-5-7-18(16)26(24,25)22-19/h4-9,11-12H,2-3,10H2,1H3,(H,21,22)
InChIKeyFFFICHQFVVTOKB-UHFFFAOYSA-N
XLogP4.76
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 57400084) is 3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c2cc(Br)ccc21.
What is the InChIKey of 3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is FFFICHQFVVTOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-2-3-10-23-12-15(14-11-13(20)8-9-17(14)23)19-21-16-6-4-5-7-18(16)26(24,25)22-19/h4-9,11-12H,2-3,10H2,1H3,(H,21,22).
What are the key properties of 3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 432.34 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-butylindol-3-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 57400084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).