5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide

C23H22BrN3O3 — CID 18940878

IUPAC5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide
SMILESCOc1ccc2[nH]cc(Cc3ccc[n+](CCc4ccc([N+](=O)[O-])cc4)c3)c2c1.[Br-]
InChIInChI=1S/C23H22N3O3.BrH/c1-29-21-8-9-23-22(14-21)19(15-24-23)13-18-3-2-11-25(16-18)12-10-17-4-6-20(7-5-17)26(27)28;/h2-9,11,14-16,24H,10,12-13H2,1H3;1H/q+1;/p-1
InChIKeyKJADETVQQLWRIX-UHFFFAOYSA-M
MW468.35 g/mol
LogP1.21
Rot. Bonds7

About 5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide

5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide (PubChem CID 18940878) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is 5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide.

Molecular Properties

Compound Name5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide
PubChem CID18940878
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Name5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide
SMILESCOc1ccc2[nH]cc(Cc3ccc[n+](CCc4ccc([N+](=O)[O-])cc4)c3)c2c1.[Br-]
InChIInChI=1S/C23H22N3O3.BrH/c1-29-21-8-9-23-22(14-21)19(15-24-23)13-18-3-2-11-25(16-18)12-10-17-4-6-20(7-5-17)26(27)28;/h2-9,11,14-16,24H,10,12-13H2,1H3;1H/q+1;/p-1
InChIKeyKJADETVQQLWRIX-UHFFFAOYSA-M
XLogP1.21
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide
CID 18940849
3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole
CID 166517333
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide
CID 17271743
2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline
CID 24850653
5-methoxy-3-[2-(4-nitropyrazol-1-yl)ethyl]-1H-indole
CID 86704213
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol
CID 90472876
N-[(5-methoxy-1H-indol-3-yl)methyl]-2-phenylethanamine
CID 25219438
ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
CID 142085537
N-[(5-methoxy-1H-indol-3-yl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 53274281
2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline
CID 143672301
4-[2-[(5-methoxy-1H-indol-3-yl)methylamino]ethyl]benzenesulfonamide
CID 42646833

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide?
The IUPAC name of 5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide (CID 18940878) is 5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide.
What is the SMILES notation for 5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide?
The canonical SMILES for 5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide is COc1ccc2[nH]cc(Cc3ccc[n+](CCc4ccc([N+](=O)[O-])cc4)c3)c2c1.[Br-].
What is the InChIKey of 5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide?
The InChIKey is KJADETVQQLWRIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N3O3.BrH/c1-29-21-8-9-23-22(14-21)19(15-24-23)13-18-3-2-11-25(16-18)12-10-17-4-6-20(7-5-17)26(27)28;/h2-9,11,14-16,24H,10,12-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide?
5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide has a molecular weight of 468.35 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide is sourced from PubChem (CID 18940878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).