1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine

C16H24N4 — CID 111130538

IUPAC1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C16H24N4/c1-3-4-7-10-18-16(17-2)19-12-14-11-13-8-5-6-9-15(13)20-14/h5-6,8-9,11,20H,3-4,7,10,12H2,1-2H3,(H2,17,18,19)
InChIKeyJUKSSODIMVTFRQ-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.02
Rot. Bonds6

About 1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine

1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine (PubChem CID 111130538) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
PubChem CID111130538
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C16H24N4/c1-3-4-7-10-18-16(17-2)19-12-14-11-13-8-5-6-9-15(13)20-14/h5-6,8-9,11,20H,3-4,7,10,12H2,1-2H3,(H2,17,18,19)
InChIKeyJUKSSODIMVTFRQ-UHFFFAOYSA-N
XLogP3.02
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.02
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'}

Analyze 1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974245
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
1-[2-(2-chlorophenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111882826
1-[2-(furan-2-yl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111356692
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192288
1-[(2-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111265302
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295472
1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111719763
1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644506
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610242
1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421271

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine?
The IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine (CID 111130538) is 1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCc1cc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine?
The InChIKey is JUKSSODIMVTFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-3-4-7-10-18-16(17-2)19-12-14-11-13-8-5-6-9-15(13)20-14/h5-6,8-9,11,20H,3-4,7,10,12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine?
1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine has a molecular weight of 272.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine is sourced from PubChem (CID 111130538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).