1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C21H25IN4 — CID 111857329

IUPAC1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C21H24N4.HI/c1-22-20(23-14-18-13-16-7-5-6-10-19(16)25-18)24-15-21(11-12-21)17-8-3-2-4-9-17;/h2-10,13,25H,11-12,14-15H2,1H3,(H2,22,23,24);1H
InChIKeyAEENAXVLXBKBRC-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.18
Rot. Bonds5

About 1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111857329) has the molecular formula C21H25IN4 and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111857329
Molecular FormulaC21H25IN4
Molecular Weight460.36 g/mol
Exact Mass460.11
IUPAC Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C21H24N4.HI/c1-22-20(23-14-18-13-16-7-5-6-10-19(16)25-18)24-15-21(11-12-21)17-8-3-2-4-9-17;/h2-10,13,25H,11-12,14-15H2,1H3,(H2,22,23,24);1H
InChIKeyAEENAXVLXBKBRC-UHFFFAOYSA-N
XLogP4.18
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111855624
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-[(2-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111265302
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610242
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852
1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-[(3-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111877154
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970928
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962373
1-(1H-indol-2-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968674

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111857329) is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc2ccccc2[nH]1)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is AEENAXVLXBKBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4.HI/c1-22-20(23-14-18-13-16-7-5-6-10-19(16)25-18)24-15-21(11-12-21)17-8-3-2-4-9-17;/h2-10,13,25H,11-12,14-15H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-(1H-indol-2-ylmethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 4.18, 5 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-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111857329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).