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

C16H25IN4O2 — CID 111117837

IUPAC2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(N)=N/CCCC(=O)N1CCc2ccccc21.I
InChIInChI=1S/C16H24N4O2.HI/c1-22-12-10-19-16(17)18-9-4-7-15(21)20-11-8-13-5-2-3-6-14(13)20;/h2-3,5-6H,4,7-12H2,1H3,(H3,17,18,19);1H
InChIKeyINROSFZVSVHTKH-UHFFFAOYSA-N
MW432.31 g/mol
LogP1.52
Rot. Bonds7

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

2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111117837) has the molecular formula C16H25IN4O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111117837
Molecular FormulaC16H25IN4O2
Molecular Weight432.31 g/mol
Exact Mass432.10
IUPAC Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(N)=N/CCCC(=O)N1CCc2ccccc21.I
InChIInChI=1S/C16H24N4O2.HI/c1-22-12-10-19-16(17)18-9-4-7-15(21)20-11-8-13-5-2-3-6-14(13)20;/h2-3,5-6H,4,7-12H2,1H3,(H3,17,18,19);1H
InChIKeyINROSFZVSVHTKH-UHFFFAOYSA-N
XLogP1.52
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 51.52
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-(2-methoxyphenyl)guanidine;hydroiodide
CID 111810993
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111811001
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111810995
N-(2-methoxyethyl)-2,3-dihydroindole-1-carboxamide
CID 47193672
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine
CID 111811004
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941750
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]acetamide
CID 47109240
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136920425
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111097758
N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide
CID 111810992
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110918358

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide (CID 111117837) is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide is COCCN/C(N)=N/CCCC(=O)N1CCc2ccccc21.I.
What is the InChIKey of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is INROSFZVSVHTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.HI/c1-22-12-10-19-16(17)18-9-4-7-15(21)20-11-8-13-5-2-3-6-14(13)20;/h2-3,5-6H,4,7-12H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 432.31 g/mol, XLogP of 1.52, 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-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111117837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).