5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide

C18H21BrN2O — CID 18940849

IUPAC5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide
SMILESCCC[n+]1cccc(Cc2c[nH]c3ccc(OC)cc23)c1.[Br-]
InChIInChI=1S/C18H21N2O.BrH/c1-3-8-20-9-4-5-14(13-20)10-15-12-19-18-7-6-16(21-2)11-17(15)18;/h4-7,9,11-13,19H,3,8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyNLPOCCNABMKFNJ-UHFFFAOYSA-M
MW361.28 g/mol
LogP0.47
Rot. Bonds5

About 5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide

5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide (PubChem CID 18940849) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide.

Molecular Properties

Compound Name5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide
PubChem CID18940849
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide
SMILESCCC[n+]1cccc(Cc2c[nH]c3ccc(OC)cc23)c1.[Br-]
InChIInChI=1S/C18H21N2O.BrH/c1-3-8-20-9-4-5-14(13-20)10-15-12-19-18-7-6-16(21-2)11-17(15)18;/h4-7,9,11-13,19H,3,8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyNLPOCCNABMKFNJ-UHFFFAOYSA-M
XLogP0.47
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 50.47
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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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide?
The IUPAC name of 5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide (CID 18940849) is 5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide.
What is the SMILES notation for 5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide?
The canonical SMILES for 5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide is CCC[n+]1cccc(Cc2c[nH]c3ccc(OC)cc23)c1.[Br-].
What is the InChIKey of 5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide?
The InChIKey is NLPOCCNABMKFNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2O.BrH/c1-3-8-20-9-4-5-14(13-20)10-15-12-19-18-7-6-16(21-2)11-17(15)18;/h4-7,9,11-13,19H,3,8,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide?
5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide has a molecular weight of 361.28 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(1-propylpyridin-1-ium-3-yl)methyl]-1H-indole bromide is sourced from PubChem (CID 18940849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).