2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide

C24H20BrN3O — CID 155527705

IUPAC2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc2[nH]c3c(-c4ccccn4)[n+](Cc4ccccc4)ccc3c2c1.[Br-]
InChIInChI=1S/C24H19N3O.BrH/c1-28-18-10-11-21-20(15-18)19-12-14-27(16-17-7-3-2-4-8-17)24(23(19)26-21)22-9-5-6-13-25-22;/h2-15H,16H2,1H3;1H
InChIKeyQJHSMEBLZSXRAD-UHFFFAOYSA-N
MW446.35 g/mol
LogP1.73
Rot. Bonds4

About 2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide

2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide (PubChem CID 155527705) has the molecular formula C24H20BrN3O and a molecular weight of 446.35 g/mol. Its IUPAC name is 2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide
PubChem CID155527705
Molecular FormulaC24H20BrN3O
Molecular Weight446.35 g/mol
Exact Mass445.08
IUPAC Name2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc2[nH]c3c(-c4ccccn4)[n+](Cc4ccccc4)ccc3c2c1.[Br-]
InChIInChI=1S/C24H19N3O.BrH/c1-28-18-10-11-21-20(15-18)19-12-14-27(16-17-7-3-2-4-8-17)24(23(19)26-21)22-9-5-6-13-25-22;/h2-15H,16H2,1H3;1H
InChIKeyQJHSMEBLZSXRAD-UHFFFAOYSA-N
XLogP1.73
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
CID 155559476
methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
CID 155513264
7-methoxy-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 24774105
4-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-amine
CID 5257255
N-[(3-methoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-1-amine
CID 56680103
2-(2,6-dimethoxy-4-pyridin-2-ylnaphthalen-1-yl)pyridine
CID 169050230
8-methoxy-2,4-diphenyl-5H-pyrido[3,2-b]indole
CID 132573450
1-(4-fluorophenyl)-6-methoxy-9H-pyrido[3,4-b]indole
CID 134134625
3-chloro-8-methoxy-11,12-dihydroindolo[2,3-a]carbazole
CID 10758096
5-methoxy-2-pyridin-2-ylpyridine
CID 604153
2-(2-ethynyl-5-methoxyphenyl)pyridine
CID 87144328
7-methoxy-2-[6-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium
CID 127046152

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide (CID 155527705) is 2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide is COc1ccc2[nH]c3c(-c4ccccn4)[n+](Cc4ccccc4)ccc3c2c1.[Br-].
What is the InChIKey of 2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is QJHSMEBLZSXRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O.BrH/c1-28-18-10-11-21-20(15-18)19-12-14-27(16-17-7-3-2-4-8-17)24(23(19)26-21)22-9-5-6-13-25-22;/h2-15H,16H2,1H3;1H.
What are the key properties of 2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide?
2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 446.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methoxy-1-pyridin-2-yl-9H-pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 155527705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).