1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C20H31IN4O2 — CID 110997142

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C20H30N4O2.HI/c1-21-20(22-10-5-12-25-15-17-6-4-13-26-17)23-11-9-16-14-24-19-8-3-2-7-18(16)19;/h2-3,7-8,14,17,24H,4-6,9-13,15H2,1H3,(H2,21,22,23);1H
InChIKeySUTYZOFTPGWXSI-UHFFFAOYSA-N
MW486.40 g/mol
LogP3.08
Rot. Bonds9

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 110997142) has the molecular formula C20H31IN4O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID110997142
Molecular FormulaC20H31IN4O2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C20H30N4O2.HI/c1-21-20(22-10-5-12-25-15-17-6-4-13-26-17)23-11-9-16-14-24-19-8-3-2-7-18(16)19;/h2-3,7-8,14,17,24H,4-6,9-13,15H2,1H3,(H2,21,22,23);1H
InChIKeySUTYZOFTPGWXSI-UHFFFAOYSA-N
XLogP3.08
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408628
1-(3-cyclopentyloxypropyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110996137
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110997130
1-[2-(1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 110997135
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408032
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111566628
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111566629
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111785223
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111753394
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 110996281
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111965857

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 110997142) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is SUTYZOFTPGWXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.HI/c1-21-20(22-10-5-12-25-15-17-6-4-13-26-17)23-11-9-16-14-24-19-8-3-2-7-18(16)19;/h2-3,7-8,14,17,24H,4-6,9-13,15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110997142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).