1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine

C17H26N4O — CID 111827403

IUPAC1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCCCC(=O)N1CCc2ccccc21)NC(C)C
InChIInChI=1S/C17H26N4O/c1-13(2)20-17(18-3)19-11-6-9-16(22)21-12-10-14-7-4-5-8-15(14)21/h4-5,7-8,13H,6,9-12H2,1-3H3,(H2,18,19,20)
InChIKeyPQYOQKSQDYQDSL-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.93
Rot. Bonds5

About 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine

1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111827403) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111827403
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCCCC(=O)N1CCc2ccccc21)NC(C)C
InChIInChI=1S/C17H26N4O/c1-13(2)20-17(18-3)19-11-6-9-16(22)21-12-10-14-7-4-5-8-15(14)21/h4-5,7-8,13H,6,9-12H2,1-3H3,(H2,18,19,20)
InChIKeyPQYOQKSQDYQDSL-UHFFFAOYSA-N
XLogP1.93
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.93
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'}

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Related Compounds

1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111560381
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111560368
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-(4-methylcyclohexyl)guanidine
CID 111829684
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002184
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]acetamide
CID 47109240
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-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111560189
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide
CID 119784082
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402642
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410242

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine (CID 111827403) is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCCCC(=O)N1CCc2ccccc21)NC(C)C.
What is the InChIKey of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is PQYOQKSQDYQDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-13(2)20-17(18-3)19-11-6-9-16(22)21-12-10-14-7-4-5-8-15(14)21/h4-5,7-8,13H,6,9-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine?
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 302.42 g/mol, XLogP of 1.93, 5 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-propan-2-ylguanidine is sourced from PubChem (CID 111827403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).