2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

C21H29IN4OS — CID 111560293

IUPAC2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc21)NC(C)c1cccs1.I
InChIInChI=1S/C21H28N4OS.HI/c1-3-22-21(24-16(2)19-10-7-15-27-19)23-13-6-11-20(26)25-14-12-17-8-4-5-9-18(17)25;/h4-5,7-10,15-16H,3,6,11-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyIFDJZQYHDXMKHF-UHFFFAOYSA-N
MW512.46 g/mol
LogP4.35
Rot. Bonds7

About 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111560293) has the molecular formula C21H29IN4OS and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111560293
Molecular FormulaC21H29IN4OS
Molecular Weight512.46 g/mol
Exact Mass512.11
IUPAC Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc21)NC(C)c1cccs1.I
InChIInChI=1S/C21H28N4OS.HI/c1-3-22-21(24-16(2)19-10-7-15-27-19)23-13-6-11-20(26)25-14-12-17-8-4-5-9-18(17)25;/h4-5,7-10,15-16H,3,6,11-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyIFDJZQYHDXMKHF-UHFFFAOYSA-N
XLogP4.35
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136920425
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979318
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331083
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420058
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine
CID 111811004
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-propan-2-ylguanidine
CID 111827369
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110966467
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410242
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111829192
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine
CID 111827403
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948865
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111560293) is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCC(=O)N1CCc2ccccc21)NC(C)c1cccs1.I.
What is the InChIKey of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is IFDJZQYHDXMKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS.HI/c1-3-22-21(24-16(2)19-10-7-15-27-19)23-13-6-11-20(26)25-14-12-17-8-4-5-9-18(17)25;/h4-5,7-10,15-16H,3,6,11-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111560293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).