7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide

C19H19BrN4O2S — CID 57391397

IUPAC7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILESCC(C)CCn1cc(C2=NS(=O)(=O)c3cc(Br)cnc3N2)c2ccccc21
InChIInChI=1S/C19H19BrN4O2S/c1-12(2)7-8-24-11-15(14-5-3-4-6-16(14)24)18-22-19-17(27(25,26)23-18)9-13(20)10-21-19/h3-6,9-12H,7-8H2,1-2H3,(H,21,22,23)
InChIKeyHZFVOAQGFICMQF-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.41
Rot. Bonds4

About 7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide

7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide (PubChem CID 57391397) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is 7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
PubChem CID57391397
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC Name7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILESCC(C)CCn1cc(C2=NS(=O)(=O)c3cc(Br)cnc3N2)c2ccccc21
InChIInChI=1S/C19H19BrN4O2S/c1-12(2)7-8-24-11-15(14-5-3-4-6-16(14)24)18-22-19-17(27(25,26)23-18)9-13(20)10-21-19/h3-6,9-12H,7-8H2,1-2H3,(H,21,22,23)
InChIKeyHZFVOAQGFICMQF-UHFFFAOYSA-N
XLogP4.41
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
The IUPAC name of 7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide (CID 57391397) is 7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide.
What is the SMILES notation for 7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
The canonical SMILES for 7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide is CC(C)CCn1cc(C2=NS(=O)(=O)c3cc(Br)cnc3N2)c2ccccc21.
What is the InChIKey of 7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
The InChIKey is HZFVOAQGFICMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c1-12(2)7-8-24-11-15(14-5-3-4-6-16(14)24)18-22-19-17(27(25,26)23-18)9-13(20)10-21-19/h3-6,9-12H,7-8H2,1-2H3,(H,21,22,23).
What are the key properties of 7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide has a molecular weight of 447.36 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[1-(3-methylbutyl)indol-3-yl]-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide is sourced from PubChem (CID 57391397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).