2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide

C23H21BrN2O — CID 2774234

IUPAC2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccc(CCc2c[nH]c3ccccc23)cc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H21N2O.BrH/c26-23(19-6-2-1-3-7-19)17-25-14-12-18(13-15-25)10-11-20-16-24-22-9-5-4-8-21(20)22;/h1-9,12-16,24H,10-11,17H2;1H/q+1;/p-1
InChIKeyRVWBHWQSNGPKAI-UHFFFAOYSA-M
MW421.34 g/mol
LogP1.13
Rot. Bonds6

About 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide

2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 2774234) has the molecular formula C23H21BrN2O and a molecular weight of 421.34 g/mol. Its IUPAC name is 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID2774234
Molecular FormulaC23H21BrN2O
Molecular Weight421.34 g/mol
Exact Mass420.08
IUPAC Name2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccc(CCc2c[nH]c3ccccc23)cc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H21N2O.BrH/c26-23(19-6-2-1-3-7-19)17-25-14-12-18(13-15-25)10-11-20-16-24-22-9-5-4-8-21(20)22;/h1-9,12-16,24H,10-11,17H2;1H/q+1;/p-1
InChIKeyRVWBHWQSNGPKAI-UHFFFAOYSA-M
XLogP1.13
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 2774238
bis[4-[2-(1H-indol-3-yl)ethyl]phenyl]methanone
CID 91093763
4-(1H-indol-3-yl)-1-phenylbutan-1-one
CID 101437539
2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone
CID 139731459
2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium
CID 11336833
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
N-[2-(1H-indol-3-yl)ethyl]benzohydrazide
CID 151440969
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
N'-[3-(1H-indol-3-yl)propanoyl]benzohydrazide
CID 2086054
3-(1H-indol-3-yl)propanoyloxidanium
CID 142492757
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide (CID 2774234) is 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide is O=C(C[n+]1ccc(CCc2c[nH]c3ccccc23)cc1)c1ccccc1.[Br-].
What is the InChIKey of 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is RVWBHWQSNGPKAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21N2O.BrH/c26-23(19-6-2-1-3-7-19)17-25-14-12-18(13-15-25)10-11-20-16-24-22-9-5-4-8-21(20)22;/h1-9,12-16,24H,10-11,17H2;1H/q+1;/p-1.
What are the key properties of 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 421.34 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 2774234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).