1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C21H27IN4O — CID 111782543

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2c(C)cccc12)NCc1ccccc1OC.I
InChIInChI=1S/C21H26N4O.HI/c1-15-7-6-9-18-16(13-24-20(15)18)11-12-23-21(22-2)25-14-17-8-4-5-10-19(17)26-3;/h4-10,13,24H,11-12,14H2,1-3H3,(H2,22,23,25);1H
InChIKeyBINZNNSWGDJCNN-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.01
Rot. Bonds6

About 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111782543) has the molecular formula C21H27IN4O and a molecular weight of 478.38 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111782543
Molecular FormulaC21H27IN4O
Molecular Weight478.38 g/mol
Exact Mass478.12
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2c(C)cccc12)NCc1ccccc1OC.I
InChIInChI=1S/C21H26N4O.HI/c1-15-7-6-9-18-16(13-24-20(15)18)11-12-23-21(22-2)25-14-17-8-4-5-10-19(17)26-3;/h4-10,13,24H,11-12,14H2,1-3H3,(H2,22,23,25);1H
InChIKeyBINZNNSWGDJCNN-UHFFFAOYSA-N
XLogP4.01
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide 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-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111340829
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111781162
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111788155
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)guanidine
CID 111781710
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974115
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111785682
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111780150
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216191
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111787128
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111601652
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360792

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111782543) is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2c(C)cccc12)NCc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BINZNNSWGDJCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.HI/c1-15-7-6-9-18-16(13-24-20(15)18)11-12-23-21(22-2)25-14-17-8-4-5-10-19(17)26-3;/h4-10,13,24H,11-12,14H2,1-3H3,(H2,22,23,25);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111782543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).