1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C23H32IN5S — CID 110995684

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCC1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C23H31N5S.HI/c1-24-23(25-11-8-19-16-26-22-7-3-2-6-21(19)22)27-15-18-9-12-28(13-10-18)17-20-5-4-14-29-20;/h2-7,14,16,18,26H,8-13,15,17H2,1H3,(H2,24,25,27);1H
InChIKeySFQURSGQHILQSR-UHFFFAOYSA-N
MW537.52 g/mol
LogP4.47
Rot. Bonds7

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 110995684) has the molecular formula C23H32IN5S and a molecular weight of 537.52 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID110995684
Molecular FormulaC23H32IN5S
Molecular Weight537.52 g/mol
Exact Mass537.14
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCC1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C23H31N5S.HI/c1-24-23(25-11-8-19-16-26-22-7-3-2-6-21(19)22)27-15-18-9-12-28(13-10-18)17-20-5-4-14-29-20;/h2-7,14,16,18,26H,8-13,15,17H2,1H3,(H2,24,25,27);1H
InChIKeySFQURSGQHILQSR-UHFFFAOYSA-N
XLogP4.47
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 54.47
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-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111973523
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111759640
2-methyl-1-(2-methylsulfanylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111344586
1-butyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111150815
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111379888
1-(3-butoxypropyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111240706
2-methyl-1-(4-methylsulfanylbutyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111629043
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111174765
2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356
2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111851644
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111892674

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 110995684) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCC1CCN(Cc2cccs2)CC1.I.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is SFQURSGQHILQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5S.HI/c1-24-23(25-11-8-19-16-26-22-7-3-2-6-21(19)22)27-15-18-9-12-28(13-10-18)17-20-5-4-14-29-20;/h2-7,14,16,18,26H,8-13,15,17H2,1H3,(H2,24,25,27);1H.
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 537.52 g/mol, XLogP of 4.47, 7 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-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110995684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).