1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine

C16H18BrN3 — CID 5487489

IUPAC1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nccc2c1[nH]c1cc(Br)ccc12
InChIInChI=1S/C16H18BrN3/c1-9(2)7-13(18)16-15-12(5-6-19-16)11-4-3-10(17)8-14(11)20-15/h3-6,8-9,13,20H,7,18H2,1-2H3
InChIKeyPWUUECLZOMPMHQ-UHFFFAOYSA-N
MW332.25 g/mol
LogP4.52
Rot. Bonds3

About 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine

1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine (PubChem CID 5487489) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine
PubChem CID5487489
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nccc2c1[nH]c1cc(Br)ccc12
InChIInChI=1S/C16H18BrN3/c1-9(2)7-13(18)16-15-12(5-6-19-16)11-4-3-10(17)8-14(11)20-15/h3-6,8-9,13,20H,7,18H2,1-2H3
InChIKeyPWUUECLZOMPMHQ-UHFFFAOYSA-N
XLogP4.52
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine?
The IUPAC name of 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine (CID 5487489) is 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine is CC(C)CC(N)c1nccc2c1[nH]c1cc(Br)ccc12.
What is the InChIKey of 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine?
The InChIKey is PWUUECLZOMPMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c1-9(2)7-13(18)16-15-12(5-6-19-16)11-4-3-10(17)8-14(11)20-15/h3-6,8-9,13,20H,7,18H2,1-2H3.
What are the key properties of 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine?
1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine has a molecular weight of 332.25 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 5487489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).