1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine

C18H28N4 — CID 111753236

IUPAC1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H28N4/c1-3-4-7-12-20-18(19-2)21-13-8-9-15-14-22-17-11-6-5-10-16(15)17/h5-6,10-11,14,22H,3-4,7-9,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyIRDFXRSCPKYGLF-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.46
Rot. Bonds8

About 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine (PubChem CID 111753236) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
PubChem CID111753236
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H28N4/c1-3-4-7-12-20-18(19-2)21-13-8-9-15-14-22-17-11-6-5-10-16(15)17/h5-6,10-11,14,22H,3-4,7-9,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyIRDFXRSCPKYGLF-UHFFFAOYSA-N
XLogP3.46
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111983557
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111753394
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111988908
3-heptyl-1H-indole
CID 15360907
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987746
1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984656
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987606
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110997034
ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 110996155
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 110996281

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine?
The IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine (CID 111753236) is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine?
The InChIKey is IRDFXRSCPKYGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-3-4-7-12-20-18(19-2)21-13-8-9-15-14-22-17-11-6-5-10-16(15)17/h5-6,10-11,14,22H,3-4,7-9,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine?
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine has a molecular weight of 300.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine is sourced from PubChem (CID 111753236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).