N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C21H31IN4 — CID 109444138

IUPACN'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2c(C)cccc12)N1CC2CCCCC2C1.I
InChIInChI=1S/C21H30N4.HI/c1-15-6-5-9-19-16(12-24-20(15)19)10-11-23-21(22-2)25-13-17-7-3-4-8-18(17)14-25;/h5-6,9,12,17-18,24H,3-4,7-8,10-11,13-14H2,1-2H3,(H,22,23);1H
InChIKeyUCGQOSYPBLRDMH-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.33
Rot. Bonds3

About N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109444138) has the molecular formula C21H31IN4 and a molecular weight of 466.41 g/mol. Its IUPAC name is N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109444138
Molecular FormulaC21H31IN4
Molecular Weight466.41 g/mol
Exact Mass466.16
IUPAC NameN'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2c(C)cccc12)N1CC2CCCCC2C1.I
InChIInChI=1S/C21H30N4.HI/c1-15-6-5-9-19-16(12-24-20(15)19)10-11-23-21(22-2)25-13-17-7-3-4-8-18(17)14-25;/h5-6,9,12,17-18,24H,3-4,7-8,10-11,13-14H2,1-2H3,(H,22,23);1H
InChIKeyUCGQOSYPBLRDMH-UHFFFAOYSA-N
XLogP4.33
TPSA43.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-cyclopropyl-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111464836
N-[2-(7-ethyl-1H-indol-3-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111117710
N-[2-(7-ethyl-1H-indol-3-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111117711
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443472
1-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122003471
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111780766
N-[2-(1H-indol-3-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153494
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)guanidine
CID 111781710
1-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111808945
N-[2-(7-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119322310
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396739
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111785682

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109444138) is N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(/NCCc1c[nH]c2c(C)cccc12)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is UCGQOSYPBLRDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4.HI/c1-15-6-5-9-19-16(12-24-20(15)19)10-11-23-21(22-2)25-13-17-7-3-4-8-18(17)14-25;/h5-6,9,12,17-18,24H,3-4,7-8,10-11,13-14H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 466.41 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109444138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).