1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C22H36IN5O — CID 111974344

IUPAC1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CCOC)NCCc1c[nH]c2cc(C)ccc12.I
InChIInChI=1S/C22H35N5O.HI/c1-4-23-22(26-16-19-6-5-11-27(19)12-13-28-3)24-10-9-18-15-25-21-14-17(2)7-8-20(18)21;/h7-8,14-15,19,25H,4-6,9-13,16H2,1-3H3,(H2,23,24,26);1H
InChIKeyITXIYYXNYBHWIH-UHFFFAOYSA-N
MW513.47 g/mol
LogP3.30
Rot. Bonds9

About 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111974344) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111974344
Molecular FormulaC22H36IN5O
Molecular Weight513.47 g/mol
Exact Mass513.20
IUPAC Name1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CCOC)NCCc1c[nH]c2cc(C)ccc12.I
InChIInChI=1S/C22H35N5O.HI/c1-4-23-22(26-16-19-6-5-11-27(19)12-13-28-3)24-10-9-18-15-25-21-14-17(2)7-8-20(18)21;/h7-8,14-15,19,25H,4-6,9-13,16H2,1-3H3,(H2,23,24,26);1H
InChIKeyITXIYYXNYBHWIH-UHFFFAOYSA-N
XLogP3.30
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111888432
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 110996844
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388861
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974517
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111260518
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 110941788
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349898
2-(3-ethoxypropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111222952
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111354746
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111246283
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111393009
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111568248

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111974344) is 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1CCOC)NCCc1c[nH]c2cc(C)ccc12.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ITXIYYXNYBHWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-4-23-22(26-16-19-6-5-11-27(19)12-13-28-3)24-10-9-18-15-25-21-14-17(2)7-8-20(18)21;/h7-8,14-15,19,25H,4-6,9-13,16H2,1-3H3,(H2,23,24,26);1H.
What are the key properties of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111974344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).