6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate

C22H27N2O3+ — CID 10918029

IUPAC6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate
SMILESCOc1ccc2c(ccn2CCCCCCOC(=O)c2ccc[n+](C)c2)c1
InChIInChI=1S/C22H27N2O3/c1-23-12-7-8-19(17-23)22(25)27-15-6-4-3-5-13-24-14-11-18-16-20(26-2)9-10-21(18)24/h7-12,14,16-17H,3-6,13,15H2,1-2H3/q+1
InChIKeyAEXKSPQEJVEBJC-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.89
Rot. Bonds9

About 6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate

6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 10918029) has the molecular formula C22H27N2O3+ and a molecular weight of 367.47 g/mol. Its IUPAC name is 6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate
PubChem CID10918029
Molecular FormulaC22H27N2O3+
Molecular Weight367.47 g/mol
Exact Mass367.20
IUPAC Name6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate
SMILESCOc1ccc2c(ccn2CCCCCCOC(=O)c2ccc[n+](C)c2)c1
InChIInChI=1S/C22H27N2O3/c1-23-12-7-8-19(17-23)22(25)27-15-6-4-3-5-13-24-14-11-18-16-20(26-2)9-10-21(18)24/h7-12,14,16-17H,3-6,13,15H2,1-2H3/q+1
InChIKeyAEXKSPQEJVEBJC-UHFFFAOYSA-N
XLogP3.89
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.89
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'}

Analyze 6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate
CID 11762565
[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 6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of 6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate (CID 10918029) is 6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for 6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for 6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate is COc1ccc2c(ccn2CCCCCCOC(=O)c2ccc[n+](C)c2)c1.
What is the InChIKey of 6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is AEXKSPQEJVEBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O3/c1-23-12-7-8-19(17-23)22(25)27-15-6-4-3-5-13-24-14-11-18-16-20(26-2)9-10-21(18)24/h7-12,14,16-17H,3-6,13,15H2,1-2H3/q+1.
What are the key properties of 6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate?
6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 10918029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).