6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate

C19H20N2O3 — CID 39234193

IUPAC6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate
SMILESC[NH+](C)CCOc1ccc(-c2ccc3cc(C(=O)[O-])[nH]c3c2)cc1
InChIInChI=1S/C19H20N2O3/c1-21(2)9-10-24-16-7-5-13(6-8-16)14-3-4-15-12-18(19(22)23)20-17(15)11-14/h3-8,11-12,20H,9-10H2,1-2H3,(H,22,23)
InChIKeyYGMWMCGYLDQINZ-UHFFFAOYSA-N
MW324.38 g/mol
LogP0.72
Rot. Bonds6

About 6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate

6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate (PubChem CID 39234193) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate
PubChem CID39234193
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate
SMILESC[NH+](C)CCOc1ccc(-c2ccc3cc(C(=O)[O-])[nH]c3c2)cc1
InChIInChI=1S/C19H20N2O3/c1-21(2)9-10-24-16-7-5-13(6-8-16)14-3-4-15-12-18(19(22)23)20-17(15)11-14/h3-8,11-12,20H,9-10H2,1-2H3,(H,22,23)
InChIKeyYGMWMCGYLDQINZ-UHFFFAOYSA-N
XLogP0.72
TPSA69.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate?
The IUPAC name of 6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate (CID 39234193) is 6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for 6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for 6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate is C[NH+](C)CCOc1ccc(-c2ccc3cc(C(=O)[O-])[nH]c3c2)cc1.
What is the InChIKey of 6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate?
The InChIKey is YGMWMCGYLDQINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-21(2)9-10-24-16-7-5-13(6-8-16)14-3-4-15-12-18(19(22)23)20-17(15)11-14/h3-8,11-12,20H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate?
6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 39234193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).