1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C22H29FIN5 — CID 111968196

IUPAC1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCCN(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C22H28FN5.HI/c1-24-22(25-12-11-18-15-27-21-6-4-3-5-20(18)21)26-13-14-28(2)16-17-7-9-19(23)10-8-17;/h3-10,15,27H,11-14,16H2,1-2H3,(H2,24,25,26);1H
InChIKeyXANWGHMFKSJDHM-UHFFFAOYSA-N
MW509.41 g/mol
LogP3.76
Rot. Bonds8

About 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111968196) has the molecular formula C22H29FIN5 and a molecular weight of 509.41 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111968196
Molecular FormulaC22H29FIN5
Molecular Weight509.41 g/mol
Exact Mass509.15
IUPAC Name1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCCN(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C22H28FN5.HI/c1-24-22(25-12-11-18-15-27-21-6-4-3-5-20(18)21)26-13-14-28(2)16-17-7-9-19(23)10-8-17;/h3-10,15,27H,11-14,16H2,1-2H3,(H2,24,25,26);1H
InChIKeyXANWGHMFKSJDHM-UHFFFAOYSA-N
XLogP3.76
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 53.76
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'}

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Related Compounds

1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110995827
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[2-(diethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996298
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110997312
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110997034
1-[(2,5-difluorophenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779722
1-[2-[benzyl(methyl)amino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232999
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111972663
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 110996723
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[2-(1H-indol-3-yl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110996726
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111968196) is 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCCN(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is XANWGHMFKSJDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5.HI/c1-24-22(25-12-11-18-15-27-21-6-4-3-5-20(18)21)26-13-14-28(2)16-17-7-9-19(23)10-8-17;/h3-10,15,27H,11-14,16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 509.41 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111968196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).