1-(3-bromophenyl)-9H-pyrido[3,4-b]indole

C17H11BrN2 — CID 86000892

IUPAC1-(3-bromophenyl)-9H-pyrido[3,4-b]indole
SMILESBrc1cccc(-c2nccc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C17H11BrN2/c18-12-5-3-4-11(10-12)16-17-14(8-9-19-16)13-6-1-2-7-15(13)20-17/h1-10,20H
InChIKeyLJDAUNCFNFQWMR-UHFFFAOYSA-N
MW323.19 g/mol
LogP5.15
Rot. Bonds1

About 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole

1-(3-bromophenyl)-9H-pyrido[3,4-b]indole (PubChem CID 86000892) has the molecular formula C17H11BrN2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-bromophenyl)-9H-pyrido[3,4-b]indole
PubChem CID86000892
Molecular FormulaC17H11BrN2
Molecular Weight323.19 g/mol
Exact Mass322.01
IUPAC Name1-(3-bromophenyl)-9H-pyrido[3,4-b]indole
SMILESBrc1cccc(-c2nccc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C17H11BrN2/c18-12-5-3-4-11(10-12)16-17-14(8-9-19-16)13-6-1-2-7-15(13)20-17/h1-10,20H
InChIKeyLJDAUNCFNFQWMR-UHFFFAOYSA-N
XLogP5.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.19
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3'-Diindolylmethane
CID 3071
Beta-Carboline
CID 64961
Harman
CID 5281404
5-Bromoindole
CID 24905
6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indole
CID 10014426
5-Bromotryptamine
CID 77158
6-bromo-1H,2H,3H,4H,9H-pyrido(3,4-b)indole
CID 14680201
3-(2-(4-Pyridyl)ethyl)indole
CID 27934
3-Methyl-9h-pyrido[3,4-b]indole
CID 13315103
9H-Pyrido(3,4-b)indole, 1-methyl-, hydrochloride (1:1)
CID 5487918
2-(5-bromo-1H-indol-3-yl)acetonitrile
CID 13805944
2-(1H-indol-3-yl)-2-phenylethan-1-amine
CID 609935

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole (CID 86000892) is 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole is Brc1cccc(-c2nccc3c2[nH]c2ccccc23)c1.
What is the InChIKey of 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole?
The InChIKey is LJDAUNCFNFQWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2/c18-12-5-3-4-11(10-12)16-17-14(8-9-19-16)13-6-1-2-7-15(13)20-17/h1-10,20H.
What are the key properties of 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole?
1-(3-bromophenyl)-9H-pyrido[3,4-b]indole has a molecular weight of 323.19 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 86000892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).