1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide

C17H27IN4O — CID 111560381

IUPAC1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCCC(=O)N1CCc2ccccc21.I
InChIInChI=1S/C17H26N4O.HI/c1-3-11-19-17(18-2)20-12-6-9-16(22)21-13-10-14-7-4-5-8-15(14)21;/h4-5,7-8H,3,6,9-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyIRQPMIRPTUAIIM-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.55
Rot. Bonds6

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

1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111560381) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111560381
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCCC(=O)N1CCc2ccccc21.I
InChIInChI=1S/C17H26N4O.HI/c1-3-11-19-17(18-2)20-12-6-9-16(22)21-13-10-14-7-4-5-8-15(14)21;/h4-5,7-8H,3,6,9-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyIRQPMIRPTUAIIM-UHFFFAOYSA-N
XLogP2.55
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine
CID 111827403
tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111560237
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111560368
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111829684
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]acetamide
CID 47109240
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111560189
1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea
CID 23574254
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378174
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885815

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111560381) is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCCCC(=O)N1CCc2ccccc21.I.
What is the InChIKey of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is IRQPMIRPTUAIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-3-11-19-17(18-2)20-12-6-9-16(22)21-13-10-14-7-4-5-8-15(14)21;/h4-5,7-8H,3,6,9-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111560381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).