6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine

C22H19BrN6O — CID 169448308

IUPAC6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine
SMILESCOc1ccc2c(c1)c(-c1nc(N)nnc1-c1cn(C)c3ccc(Br)cc13)cn2C
InChIInChI=1S/C22H19BrN6O/c1-28-10-16(15-9-13(30-3)5-7-19(15)28)20-21(26-27-22(24)25-20)17-11-29(2)18-6-4-12(23)8-14(17)18/h4-11H,1-3H3,(H2,24,25,27)
InChIKeyAOVVDIKOAGOMRW-UHFFFAOYSA-N
MW463.34 g/mol
LogP4.54
Rot. Bonds3

About 6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine

6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine (PubChem CID 169448308) has the molecular formula C22H19BrN6O and a molecular weight of 463.34 g/mol. Its IUPAC name is 6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine
PubChem CID169448308
Molecular FormulaC22H19BrN6O
Molecular Weight463.34 g/mol
Exact Mass462.08
IUPAC Name6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine
SMILESCOc1ccc2c(c1)c(-c1nc(N)nnc1-c1cn(C)c3ccc(Br)cc13)cn2C
InChIInChI=1S/C22H19BrN6O/c1-28-10-16(15-9-13(30-3)5-7-19(15)28)20-21(26-27-22(24)25-20)17-11-29(2)18-6-4-12(23)8-14(17)18/h4-11H,1-3H3,(H2,24,25,27)
InChIKeyAOVVDIKOAGOMRW-UHFFFAOYSA-N
XLogP4.54
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine?
The IUPAC name of 6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine (CID 169448308) is 6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for 6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine is COc1ccc2c(c1)c(-c1nc(N)nnc1-c1cn(C)c3ccc(Br)cc13)cn2C.
What is the InChIKey of 6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine?
The InChIKey is AOVVDIKOAGOMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN6O/c1-28-10-16(15-9-13(30-3)5-7-19(15)28)20-21(26-27-22(24)25-20)17-11-29(2)18-6-4-12(23)8-14(17)18/h4-11H,1-3H3,(H2,24,25,27).
What are the key properties of 6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine?
6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine has a molecular weight of 463.34 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-1-methylindol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 169448308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).