3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C20H23N3O2S — CID 70951866

IUPAC3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)CCN1CC(C2=NS(=O)(=O)c3ccccc3N2)c2ccccc21
InChIInChI=1S/C20H23N3O2S/c1-14(2)11-12-23-13-16(15-7-3-5-9-18(15)23)20-21-17-8-4-6-10-19(17)26(24,25)22-20/h3-10,14,16H,11-13H2,1-2H3,(H,21,22)
InChIKeyWKQOFOLKKIXKLO-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.85
Rot. Bonds4

About 3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 70951866) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID70951866
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)CCN1CC(C2=NS(=O)(=O)c3ccccc3N2)c2ccccc21
InChIInChI=1S/C20H23N3O2S/c1-14(2)11-12-23-13-16(15-7-3-5-9-18(15)23)20-21-17-8-4-6-10-19(17)26(24,25)22-20/h3-10,14,16H,11-13H2,1-2H3,(H,21,22)
InChIKeyWKQOFOLKKIXKLO-UHFFFAOYSA-N
XLogP3.85
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 70951866) is 3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(C)CCN1CC(C2=NS(=O)(=O)c3ccccc3N2)c2ccccc21.
What is the InChIKey of 3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is WKQOFOLKKIXKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14(2)11-12-23-13-16(15-7-3-5-9-18(15)23)20-21-17-8-4-6-10-19(17)26(24,25)22-20/h3-10,14,16H,11-13H2,1-2H3,(H,21,22).
What are the key properties of 3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 369.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 70951866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).