2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride

C13H17ClN2O2 — CID 16641200

IUPAC2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
SMILESCCOC(=O)c1[nH]c2ccccc2c1CC[NH3+].[Cl-]
InChIInChI=1S/C13H16N2O2.ClH/c1-2-17-13(16)12-10(7-8-14)9-5-3-4-6-11(9)15-12;/h3-6,15H,2,7-8,14H2,1H3;1H
InChIKeyIFEACTYGIRVSQK-UHFFFAOYSA-N
MW268.74 g/mol
LogP-1.87
Rot. Bonds4

About 2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride

2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride (PubChem CID 16641200) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride.

Molecular Properties

Compound Name2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
PubChem CID16641200
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
SMILESCCOC(=O)c1[nH]c2ccccc2c1CC[NH3+].[Cl-]
InChIInChI=1S/C13H16N2O2.ClH/c1-2-17-13(16)12-10(7-8-14)9-5-3-4-6-11(9)15-12;/h3-6,15H,2,7-8,14H2,1H3;1H
InChIKeyIFEACTYGIRVSQK-UHFFFAOYSA-N
XLogP-1.87
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
CID 156746164
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
ethyl 3-(methoxymethyl)-4-oxo-1H-quinoline-2-carboxylate
CID 66789845
(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
CID 7576620
ethyl 3-propan-2-yloxy-1H-indole-2-carboxylate
CID 67372347
3-[4-(2-carbamoyl-1H-indol-3-yl)butyl]-1H-indole-2-carboxamide
CID 175237247
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-1H-indole-2-carboxylate
CID 90083435
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride?
The IUPAC name of 2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride (CID 16641200) is 2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride.
What is the SMILES notation for 2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride?
The canonical SMILES for 2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride is CCOC(=O)c1[nH]c2ccccc2c1CC[NH3+].[Cl-].
What is the InChIKey of 2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride?
The InChIKey is IFEACTYGIRVSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.ClH/c1-2-17-13(16)12-10(7-8-14)9-5-3-4-6-11(9)15-12;/h3-6,15H,2,7-8,14H2,1H3;1H.
What are the key properties of 2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride?
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride has a molecular weight of 268.74 g/mol, XLogP of -1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride is sourced from PubChem (CID 16641200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).