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

C19H25IN4S — CID 110996746

IUPAC1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C19H24N4S.HI/c1-3-20-19(23-13-18-14(2)9-11-24-18)21-10-8-15-12-22-17-7-5-4-6-16(15)17;/h4-7,9,11-12,22H,3,8,10,13H2,1-2H3,(H2,20,21,23);1H
InChIKeyFTNTXGULIHVBDK-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.45
Rot. Bonds6

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

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110996746) has the molecular formula C19H25IN4S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID110996746
Molecular FormulaC19H25IN4S
Molecular Weight468.41 g/mol
Exact Mass468.08
IUPAC Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C19H24N4S.HI/c1-3-20-19(23-13-18-14(2)9-11-24-18)21-10-8-15-12-22-17-7-5-4-6-16(15)17;/h4-7,9,11-12,22H,3,8,10,13H2,1-2H3,(H2,20,21,23);1H
InChIKeyFTNTXGULIHVBDK-UHFFFAOYSA-N
XLogP4.45
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 110996746) is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1sccc1C)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is FTNTXGULIHVBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S.HI/c1-3-20-19(23-13-18-14(2)9-11-24-18)21-10-8-15-12-22-17-7-5-4-6-16(15)17;/h4-7,9,11-12,22H,3,8,10,13H2,1-2H3,(H2,20,21,23);1H.
What are the key properties of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110996746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).