9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine

C20H20BrN5 — CID 155043477

IUPAC9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCC1=C2c3ccc(Br)cc3C(Nc3ccc4[nH]ccc4c3)CCN2NN1
InChIInChI=1S/C20H20BrN5/c1-12-20-16-4-2-14(21)11-17(16)19(7-9-26(20)25-24-12)23-15-3-5-18-13(10-15)6-8-22-18/h2-6,8,10-11,19,22-25H,7,9H2,1H3
InChIKeyCYBYLWCRQJYLQV-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.50
Rot. Bonds2

About 9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine

9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine (PubChem CID 155043477) has the molecular formula C20H20BrN5 and a molecular weight of 410.32 g/mol. Its IUPAC name is 9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine.

Molecular Properties

Compound Name9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine
PubChem CID155043477
Molecular FormulaC20H20BrN5
Molecular Weight410.32 g/mol
Exact Mass409.09
IUPAC Name9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCC1=C2c3ccc(Br)cc3C(Nc3ccc4[nH]ccc4c3)CCN2NN1
InChIInChI=1S/C20H20BrN5/c1-12-20-16-4-2-14(21)11-17(16)19(7-9-26(20)25-24-12)23-15-3-5-18-13(10-15)6-8-22-18/h2-6,8,10-11,19,22-25H,7,9H2,1H3
InChIKeyCYBYLWCRQJYLQV-UHFFFAOYSA-N
XLogP4.50
TPSA55.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine?
The IUPAC name of 9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine (CID 155043477) is 9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine.
What is the SMILES notation for 9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine?
The canonical SMILES for 9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine is CC1=C2c3ccc(Br)cc3C(Nc3ccc4[nH]ccc4c3)CCN2NN1.
What is the InChIKey of 9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine?
The InChIKey is CYBYLWCRQJYLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5/c1-12-20-16-4-2-14(21)11-17(16)19(7-9-26(20)25-24-12)23-15-3-5-18-13(10-15)6-8-22-18/h2-6,8,10-11,19,22-25H,7,9H2,1H3.
What are the key properties of 9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine?
9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine has a molecular weight of 410.32 g/mol, XLogP of 4.50, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine is sourced from PubChem (CID 155043477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).