[3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium

C27H27ClFN2O2+ — CID 139480114

IUPAC[3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium
SMILESCOc1cc(Cl)cc(-c2cccc([N+](C)(C)C)c2)c1CC(=O)c1c[nH]c2cc(F)c(C)cc12
InChIInChI=1S/C27H26ClFN2O2/c1-16-9-21-23(15-30-25(21)14-24(16)29)26(32)13-22-20(11-18(28)12-27(22)33-5)17-7-6-8-19(10-17)31(2,3)4/h6-12,14-15H,13H2,1-5H3/p+1
InChIKeyXJPDGPLNIJMAGI-UHFFFAOYSA-O
MW465.98 g/mol
LogP6.57
Rot. Bonds6

About [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium

[3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium (PubChem CID 139480114) has the molecular formula C27H27ClFN2O2+ and a molecular weight of 465.98 g/mol. Its IUPAC name is [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium
PubChem CID139480114
Molecular FormulaC27H27ClFN2O2+
Molecular Weight465.98 g/mol
Exact Mass465.17
IUPAC Name[3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium
SMILESCOc1cc(Cl)cc(-c2cccc([N+](C)(C)C)c2)c1CC(=O)c1c[nH]c2cc(F)c(C)cc12
InChIInChI=1S/C27H26ClFN2O2/c1-16-9-21-23(15-30-25(21)14-24(16)29)26(32)13-22-20(11-18(28)12-27(22)33-5)17-7-6-8-19(10-17)31(2,3)4/h6-12,14-15H,13H2,1-5H3/p+1
InChIKeyXJPDGPLNIJMAGI-UHFFFAOYSA-O
XLogP6.57
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium?
The IUPAC name of [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium (CID 139480114) is [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium.
What is the SMILES notation for [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium?
The canonical SMILES for [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium is COc1cc(Cl)cc(-c2cccc([N+](C)(C)C)c2)c1CC(=O)c1c[nH]c2cc(F)c(C)cc12.
What is the InChIKey of [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium?
The InChIKey is XJPDGPLNIJMAGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26ClFN2O2/c1-16-9-21-23(15-30-25(21)14-24(16)29)26(32)13-22-20(11-18(28)12-27(22)33-5)17-7-6-8-19(10-17)31(2,3)4/h6-12,14-15H,13H2,1-5H3/p+1.
What are the key properties of [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium?
[3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium has a molecular weight of 465.98 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-2-[2-(6-fluoro-5-methyl-1H-indol-3-yl)-2-oxoethyl]-3-methoxyphenyl]phenyl]-trimethylazanium is sourced from PubChem (CID 139480114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).