2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide

C26H23BrClN4O2+ — CID 129127194

IUPAC2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide
SMILESO=C(COc1cc2[nH]c(-c3cc4ccc(Br)cc4[nH]3)cc2cc1Cl)NCCC[n+]1ccccc1
InChIInChI=1S/C26H22BrClN4O2/c27-19-6-5-17-12-23(30-21(17)14-19)24-13-18-11-20(28)25(15-22(18)31-24)34-16-26(33)29-7-4-10-32-8-2-1-3-9-32/h1-3,5-6,8-9,11-15,30-31H,4,7,10,16H2/p+1
InChIKeyAZIABIKEZCFTKT-UHFFFAOYSA-O
MW538.85 g/mol
LogP5.60
Rot. Bonds8

About 2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide

2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide (PubChem CID 129127194) has the molecular formula C26H23BrClN4O2+ and a molecular weight of 538.85 g/mol. Its IUPAC name is 2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide
PubChem CID129127194
Molecular FormulaC26H23BrClN4O2+
Molecular Weight538.85 g/mol
Exact Mass537.07
IUPAC Name2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide
SMILESO=C(COc1cc2[nH]c(-c3cc4ccc(Br)cc4[nH]3)cc2cc1Cl)NCCC[n+]1ccccc1
InChIInChI=1S/C26H22BrClN4O2/c27-19-6-5-17-12-23(30-21(17)14-19)24-13-18-11-20(28)25(15-22(18)31-24)34-16-26(33)29-7-4-10-32-8-2-1-3-9-32/h1-3,5-6,8-9,11-15,30-31H,4,7,10,16H2/p+1
InChIKeyAZIABIKEZCFTKT-UHFFFAOYSA-O
XLogP5.60
TPSA73.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.85
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide?
The IUPAC name of 2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide (CID 129127194) is 2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide?
The canonical SMILES for 2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide is O=C(COc1cc2[nH]c(-c3cc4ccc(Br)cc4[nH]3)cc2cc1Cl)NCCC[n+]1ccccc1.
What is the InChIKey of 2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide?
The InChIKey is AZIABIKEZCFTKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22BrClN4O2/c27-19-6-5-17-12-23(30-21(17)14-19)24-13-18-11-20(28)25(15-22(18)31-24)34-16-26(33)29-7-4-10-32-8-2-1-3-9-32/h1-3,5-6,8-9,11-15,30-31H,4,7,10,16H2/p+1.
What are the key properties of 2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide?
2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide has a molecular weight of 538.85 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-bromo-1H-indol-2-yl)-5-chloro-1H-indol-6-yl]oxy]-N-(3-pyridin-1-ium-1-ylpropyl)acetamide is sourced from PubChem (CID 129127194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).