5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate

C21H25N2O3+ — CID 11762565

IUPAC5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate
SMILESCOc1ccc2c(ccn2CCCCCOC(=O)c2ccc[n+](C)c2)c1
InChIInChI=1S/C21H25N2O3/c1-22-11-6-7-18(16-22)21(24)26-14-5-3-4-12-23-13-10-17-15-19(25-2)8-9-20(17)23/h6-11,13,15-16H,3-5,12,14H2,1-2H3/q+1
InChIKeyMZYVCFNEMXQDPC-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.50
Rot. Bonds8

About 5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate

5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 11762565) has the molecular formula C21H25N2O3+ and a molecular weight of 353.44 g/mol. Its IUPAC name is 5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate
PubChem CID11762565
Molecular FormulaC21H25N2O3+
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate
SMILESCOc1ccc2c(ccn2CCCCCOC(=O)c2ccc[n+](C)c2)c1
InChIInChI=1S/C21H25N2O3/c1-22-11-6-7-18(16-22)21(24)26-14-5-3-4-12-23-13-10-17-15-19(25-2)8-9-20(17)23/h6-11,13,15-16H,3-5,12,14H2,1-2H3/q+1
InChIKeyMZYVCFNEMXQDPC-UHFFFAOYSA-N
XLogP3.50
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate
CID 10918029
[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium
CID 10951892
[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide
CID 10951891
6-(5-methoxyindol-1-yl)hexan-1-ol
CID 107707082
trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium
CID 10995751
(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide
CID 158877239
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
5-methoxy-1-[3-(2-methoxyethoxy)propyl]indole
CID 103413319
1-(5-iodopentyl)-5-methoxyindole
CID 141021512
methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate
CID 157137804
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole
CID 110831449

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of 5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate (CID 11762565) is 5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for 5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for 5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate is COc1ccc2c(ccn2CCCCCOC(=O)c2ccc[n+](C)c2)c1.
What is the InChIKey of 5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is MZYVCFNEMXQDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O3/c1-22-11-6-7-18(16-22)21(24)26-14-5-3-4-12-23-13-10-17-15-19(25-2)8-9-20(17)23/h6-11,13,15-16H,3-5,12,14H2,1-2H3/q+1.
What are the key properties of 5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate?
5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 11762565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).