3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide

C21H21BrN2S — CID 19848937

IUPAC3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide
SMILES[Br-].c1csc(-c2cc[n+](CCCCc3c[nH]c4ccccc34)cc2)c1
InChIInChI=1S/C21H21N2S.BrH/c1-2-8-20-19(7-1)18(16-22-20)6-3-4-12-23-13-10-17(11-14-23)21-9-5-15-24-21;/h1-2,5,7-11,13-16,22H,3-4,6,12H2;1H/q+1;/p-1
InChIKeyITEZBFHMWZXABM-UHFFFAOYSA-M
MW413.38 g/mol
LogP2.21
Rot. Bonds6

About 3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide

3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide (PubChem CID 19848937) has the molecular formula C21H21BrN2S and a molecular weight of 413.38 g/mol. Its IUPAC name is 3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide.

Molecular Properties

Compound Name3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide
PubChem CID19848937
Molecular FormulaC21H21BrN2S
Molecular Weight413.38 g/mol
Exact Mass412.06
IUPAC Name3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide
SMILES[Br-].c1csc(-c2cc[n+](CCCCc3c[nH]c4ccccc34)cc2)c1
InChIInChI=1S/C21H21N2S.BrH/c1-2-8-20-19(7-1)18(16-22-20)6-3-4-12-23-13-10-17(11-14-23)21-9-5-15-24-21;/h1-2,5,7-11,13-16,22H,3-4,6,12H2;1H/q+1;/p-1
InChIKeyITEZBFHMWZXABM-UHFFFAOYSA-M
XLogP2.21
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
2-[4-(1H-indol-3-yl)butyl]indeno[2,1-c]pyridin-2-ium-9-one bromide
CID 21243248
8-(1H-indol-3-yl)octan-1-amine
CID 57188115
3-heptyl-1H-indole
CID 15360907
2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine
CID 10198700
2-(6-thiophen-2-yl-1H-indol-3-yl)ethanamine
CID 82293447
4-(1H-indol-3-yl)butan-1-amine;hydrochloride
CID 53439494
3-[2-[4-(3-thiophen-2-ylphenoxy)piperidin-1-yl]ethyl]-1H-indole
CID 24733645
3-(1H-indol-3-yl)propylazanium chloride
CID 28988
2-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 4719995
2-(1H-indol-3-yl)-N,N-bis(thiophen-2-ylmethyl)ethanamine oxide
CID 53494268
2-(1H-indol-3-yl)ethyl-(thiophen-2-ylmethyl)azanium chloride
CID 44664324

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide?
The IUPAC name of 3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide (CID 19848937) is 3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide.
What is the SMILES notation for 3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide?
The canonical SMILES for 3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide is [Br-].c1csc(-c2cc[n+](CCCCc3c[nH]c4ccccc34)cc2)c1.
What is the InChIKey of 3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide?
The InChIKey is ITEZBFHMWZXABM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2S.BrH/c1-2-8-20-19(7-1)18(16-22-20)6-3-4-12-23-13-10-17(11-14-23)21-9-5-15-24-21;/h1-2,5,7-11,13-16,22H,3-4,6,12H2;1H/q+1;/p-1.
What are the key properties of 3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide?
3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide has a molecular weight of 413.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide is sourced from PubChem (CID 19848937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).