N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C22H30N4O — CID 119145272

IUPACN'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc2[nH]c(C)c(C)c2c1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C22H30N4O/c1-4-23-22(26-11-17-18(12-26)21-8-7-20(17)27-21)24-10-15-5-6-19-16(9-15)13(2)14(3)25-19/h5-6,9,17-18,20-21,25H,4,7-8,10-12H2,1-3H3,(H,23,24)
InChIKeyKCNJUVOCOLMFHS-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.36
Rot. Bonds3

About N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119145272) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119145272
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC NameN'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc2[nH]c(C)c(C)c2c1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C22H30N4O/c1-4-23-22(26-11-17-18(12-26)21-8-7-20(17)27-21)24-10-15-5-6-19-16(9-15)13(2)14(3)25-19/h5-6,9,17-18,20-21,25H,4,7-8,10-12H2,1-3H3,(H,23,24)
InChIKeyKCNJUVOCOLMFHS-UHFFFAOYSA-N
XLogP3.36
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-(furan-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145041
N-ethyl-N'-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145164
N-ethyl-N'-[[4-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144355
N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144880
N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144553
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144896
N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119157182
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144146
N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144866
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144333
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 102559012
N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144865

Frequently Asked Questions

What is the IUPAC name of N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119145272) is N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is CCN/C(=N\Cc1ccc2[nH]c(C)c(C)c2c1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is KCNJUVOCOLMFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-4-23-22(26-11-17-18(12-26)21-8-7-20(17)27-21)24-10-15-5-6-19-16(9-15)13(2)14(3)25-19/h5-6,9,17-18,20-21,25H,4,7-8,10-12H2,1-3H3,(H,23,24).
What are the key properties of N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 366.51 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119145272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).