1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H27IN4S — CID 111753354

IUPAC1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)NCCc1cccs1.I
InChIInChI=1S/C20H26N4S.HI/c1-2-21-20(23-13-11-17-8-6-14-25-17)22-12-5-7-16-15-24-19-10-4-3-9-18(16)19;/h3-4,6,8-10,14-15,24H,2,5,7,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyCYIHQNJFLBKLLV-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.58
Rot. Bonds8

About 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111753354) has the molecular formula C20H27IN4S and a molecular weight of 482.44 g/mol. Its IUPAC name is 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111753354
Molecular FormulaC20H27IN4S
Molecular Weight482.44 g/mol
Exact Mass482.10
IUPAC Name1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)NCCc1cccs1.I
InChIInChI=1S/C20H26N4S.HI/c1-2-21-20(23-13-11-17-8-6-14-25-17)22-12-5-7-16-15-24-19-10-4-3-9-18(16)19;/h3-4,6,8-10,14-15,24H,2,5,7,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyCYIHQNJFLBKLLV-UHFFFAOYSA-N
XLogP4.58
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111753311
2-[3-(1H-indol-3-yl)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111806432
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111987372
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 110997170
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-2-[2-(1H-indol-3-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110996306
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate
CID 110997171
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110997457
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110996746
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111826736
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110995650

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111753354) is 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCc1c[nH]c2ccccc12)NCCc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is CYIHQNJFLBKLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S.HI/c1-2-21-20(23-13-11-17-8-6-14-25-17)22-12-5-7-16-15-24-19-10-4-3-9-18(16)19;/h3-4,6,8-10,14-15,24H,2,5,7,11-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 482.44 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111753354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).