N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide

C17H20ClN3OS — CID 111495416

IUPACN'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCc2ccccc21
InChIInChI=1S/C17H20ClN3OS/c1-2-19-17(20-11-14(22)15-7-8-16(18)23-15)21-10-9-12-5-3-4-6-13(12)21/h3-8,14,22H,2,9-11H2,1H3,(H,19,20)
InChIKeyWZMZPRZAUWEBIR-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.46
Rot. Bonds4

About N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide

N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide (PubChem CID 111495416) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide
PubChem CID111495416
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC NameN'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCc2ccccc21
InChIInChI=1S/C17H20ClN3OS/c1-2-19-17(20-11-14(22)15-7-8-16(18)23-15)21-10-9-12-5-3-4-6-13(12)21/h3-8,14,22H,2,9-11H2,1H3,(H,19,20)
InChIKeyWZMZPRZAUWEBIR-UHFFFAOYSA-N
XLogP3.46
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide?
The IUPAC name of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide (CID 111495416) is N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide.
What is the SMILES notation for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide?
The canonical SMILES for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide is CCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCc2ccccc21.
What is the InChIKey of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide?
The InChIKey is WZMZPRZAUWEBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-2-19-17(20-11-14(22)15-7-8-16(18)23-15)21-10-9-12-5-3-4-6-13(12)21/h3-8,14,22H,2,9-11H2,1H3,(H,19,20).
What are the key properties of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide?
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide has a molecular weight of 349.89 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide is sourced from PubChem (CID 111495416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).