3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine

C24H24BrN3O3S — CID 174608682

IUPAC3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine
SMILESO=S1(=O)C=CN(Cc2cc(NC3CCOCC3)c3[nH]c(-c4ccccc4)c(Br)c3c2)C=C1
InChIInChI=1S/C24H24BrN3O3S/c25-22-20-14-17(16-28-8-12-32(29,30)13-9-28)15-21(26-19-6-10-31-11-7-19)24(20)27-23(22)18-4-2-1-3-5-18/h1-5,8-9,12-15,19,26-27H,6-7,10-11,16H2
InChIKeyOQDXIIWXSQWDOC-UHFFFAOYSA-N
MW514.45 g/mol
LogP5.36
Rot. Bonds5

About 3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine

3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine (PubChem CID 174608682) has the molecular formula C24H24BrN3O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is 3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine.

Molecular Properties

Compound Name3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine
PubChem CID174608682
Molecular FormulaC24H24BrN3O3S
Molecular Weight514.45 g/mol
Exact Mass513.07
IUPAC Name3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine
SMILESO=S1(=O)C=CN(Cc2cc(NC3CCOCC3)c3[nH]c(-c4ccccc4)c(Br)c3c2)C=C1
InChIInChI=1S/C24H24BrN3O3S/c25-22-20-14-17(16-28-8-12-32(29,30)13-9-28)15-21(26-19-6-10-31-11-7-19)24(20)27-23(22)18-4-2-1-3-5-18/h1-5,8-9,12-15,19,26-27H,6-7,10-11,16H2
InChIKeyOQDXIIWXSQWDOC-UHFFFAOYSA-N
XLogP5.36
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(ethoxymethyl)-7-(oxan-4-ylamino)-2-phenyl-1H-indole-3-carbaldehyde
CID 167454942
5-(methoxymethyl)-N-(oxan-4-yl)-3-phenyl-1H-indol-7-amine
CID 167454887
N-(2-bromophenyl)oxan-4-amine;hydrochloride
CID 146049754
5-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-2-phenyl-1H-indol-7-amine
CID 25215212
5-methyl-N-(oxan-4-yl)-2-pyridin-2-yl-1H-indol-7-amine
CID 25213245
N-(2-fluorophenyl)oxan-4-amine
CID 43608428
5-(ethoxymethyl)-3-(methoxymethyl)-1-methyl-N-(oxan-4-yl)-2-phenylindol-7-amine
CID 167454894
N-(3-bromophenyl)oxan-4-amine
CID 43608425
N-(2-pyrazol-1-ylphenyl)oxan-4-amine
CID 43705664
5-chloro-N-(oxan-4-yl)-1H-indol-7-amine
CID 141229128
6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 10003619
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine
CID 68761398

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine?
The IUPAC name of 3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine (CID 174608682) is 3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine.
What is the SMILES notation for 3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine?
The canonical SMILES for 3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine is O=S1(=O)C=CN(Cc2cc(NC3CCOCC3)c3[nH]c(-c4ccccc4)c(Br)c3c2)C=C1.
What is the InChIKey of 3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine?
The InChIKey is OQDXIIWXSQWDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O3S/c25-22-20-14-17(16-28-8-12-32(29,30)13-9-28)15-21(26-19-6-10-31-11-7-19)24(20)27-23(22)18-4-2-1-3-5-18/h1-5,8-9,12-15,19,26-27H,6-7,10-11,16H2.
What are the key properties of 3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine?
3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine has a molecular weight of 514.45 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine is sourced from PubChem (CID 174608682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).