N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide

C17H22N4OS — CID 56950064

IUPACN'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)N(CCNCCO)CC2)c1cccs1
InChIInChI=1S/C17H22N4OS/c18-17(16-2-1-11-23-16)20-14-4-3-13-5-8-21(15(13)12-14)9-6-19-7-10-22/h1-4,11-12,19,22H,5-10H2,(H2,18,20)
InChIKeyMLBSLQLSQSSWSF-UHFFFAOYSA-N
MW330.46 g/mol
LogP1.73
Rot. Bonds7

About N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide

N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide (PubChem CID 56950064) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide
PubChem CID56950064
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)N(CCNCCO)CC2)c1cccs1
InChIInChI=1S/C17H22N4OS/c18-17(16-2-1-11-23-16)20-14-4-3-13-5-8-21(15(13)12-14)9-6-19-7-10-22/h1-4,11-12,19,22H,5-10H2,(H2,18,20)
InChIKeyMLBSLQLSQSSWSF-UHFFFAOYSA-N
XLogP1.73
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide (CID 56950064) is N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide is N/C(=N\c1ccc2c(c1)N(CCNCCO)CC2)c1cccs1.
What is the InChIKey of N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide?
The InChIKey is MLBSLQLSQSSWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c18-17(16-2-1-11-23-16)20-14-4-3-13-5-8-21(15(13)12-14)9-6-19-7-10-22/h1-4,11-12,19,22H,5-10H2,(H2,18,20).
What are the key properties of N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide?
N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide has a molecular weight of 330.46 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 56950064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).