[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium

C27H37N2O3+ — CID 10951892

IUPAC[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium
SMILESCOc1ccc2c(ccn2CCCCCCCCOC(=O)c2cccc([N+](C)(C)C)c2)c1
InChIInChI=1S/C27H37N2O3/c1-29(2,3)24-13-11-12-23(20-24)27(30)32-19-10-8-6-5-7-9-17-28-18-16-22-21-25(31-4)14-15-26(22)28/h11-16,18,20-21H,5-10,17,19H2,1-4H3/q+1
InChIKeyGMWASAHPWUGSSS-UHFFFAOYSA-N
MW437.60 g/mol
LogP6.04
Rot. Bonds12

About [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium

[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium (PubChem CID 10951892) has the molecular formula C27H37N2O3+ and a molecular weight of 437.60 g/mol. Its IUPAC name is [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium
PubChem CID10951892
Molecular FormulaC27H37N2O3+
Molecular Weight437.60 g/mol
Exact Mass437.28
IUPAC Name[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium
SMILESCOc1ccc2c(ccn2CCCCCCCCOC(=O)c2cccc([N+](C)(C)C)c2)c1
InChIInChI=1S/C27H37N2O3/c1-29(2,3)24-13-11-12-23(20-24)27(30)32-19-10-8-6-5-7-9-17-28-18-16-22-21-25(31-4)14-15-26(22)28/h11-16,18,20-21H,5-10,17,19H2,1-4H3/q+1
InChIKeyGMWASAHPWUGSSS-UHFFFAOYSA-N
XLogP6.04
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 56.04
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_2', 'substructure': 'N/A'}

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Related Compounds

[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium iodide
CID 10951891
trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium
CID 10940612
5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate
CID 11762565
6-(5-methoxyindol-1-yl)hexyl 1-methylpyridin-1-ium-3-carboxylate
CID 10918029
trimethyl-[4-[7-(5-phenylmethoxyindol-1-yl)heptoxycarbonyl]phenyl]azanium
CID 10995751
6-(5-methoxyindol-1-yl)hexan-1-ol
CID 107707082
1-(5-iodopentyl)-5-methoxyindole
CID 141021512
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole
CID 110831449
5-methoxy-1-[3-(2-methoxyethoxy)propyl]indole
CID 103413319
5-methoxy-1-(3-phenoxypropyl)indole
CID 110831444
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919

Frequently Asked Questions

What is the IUPAC name of [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium?
The IUPAC name of [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium (CID 10951892) is [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium.
What is the SMILES notation for [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium?
The canonical SMILES for [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium is COc1ccc2c(ccn2CCCCCCCCOC(=O)c2cccc([N+](C)(C)C)c2)c1.
What is the InChIKey of [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium?
The InChIKey is GMWASAHPWUGSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2O3/c1-29(2,3)24-13-11-12-23(20-24)27(30)32-19-10-8-6-5-7-9-17-28-18-16-22-21-25(31-4)14-15-26(22)28/h11-16,18,20-21H,5-10,17,19H2,1-4H3/q+1.
What are the key properties of [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium?
[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium has a molecular weight of 437.60 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium is sourced from PubChem (CID 10951892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).