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

C19H25IN4S — CID 111987606

IUPAC1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCc1sccc1C.I
InChIInChI=1S/C19H24N4S.HI/c1-14-9-11-24-18(14)13-23-19(20-2)21-10-5-6-15-12-22-17-8-4-3-7-16(15)17;/h3-4,7-9,11-12,22H,5-6,10,13H2,1-2H3,(H2,20,21,23);1H
InChIKeyXEYSMBXQVHALDY-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.45
Rot. Bonds6

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

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111987606) has the molecular formula C19H25IN4S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111987606
Molecular FormulaC19H25IN4S
Molecular Weight468.41 g/mol
Exact Mass468.08
IUPAC Name1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCc1sccc1C.I
InChIInChI=1S/C19H24N4S.HI/c1-14-9-11-24-18(14)13-23-19(20-2)21-10-5-6-15-12-22-17-8-4-3-7-16(15)17;/h3-4,7-9,11-12,22H,5-6,10,13H2,1-2H3,(H2,20,21,23);1H
InChIKeyXEYSMBXQVHALDY-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': '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-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987746
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111983601
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
CID 111753236
1-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110996746
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110997474
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111983536
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111983954
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111753394
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753325
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111983557

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111987606) is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCc1c[nH]c2ccccc12)NCc1sccc1C.I.
What is the InChIKey of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is XEYSMBXQVHALDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S.HI/c1-14-9-11-24-18(14)13-23-19(20-2)21-10-5-6-15-12-22-17-8-4-3-7-16(15)17;/h3-4,7-9,11-12,22H,5-6,10,13H2,1-2H3,(H2,20,21,23);1H.
What are the key properties of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(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-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111987606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).