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

C20H25FN4O — CID 119145068

IUPACN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCc1c[nH]c2cc(F)ccc12)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C20H25FN4O/c1-22-20(25-10-15-16(11-25)19-5-4-18(15)26-19)23-7-6-12-9-24-17-8-13(21)2-3-14(12)17/h2-3,8-9,15-16,18-19,24H,4-7,10-11H2,1H3,(H,22,23)
InChIKeyRJCYUORPMIANOR-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.53
Rot. Bonds3

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

N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119145068) has the molecular formula C20H25FN4O and a molecular weight of 356.44 g/mol. Its IUPAC name is N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119145068
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC NameN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCc1c[nH]c2cc(F)ccc12)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C20H25FN4O/c1-22-20(25-10-15-16(11-25)19-5-4-18(15)26-19)23-7-6-12-9-24-17-8-13(21)2-3-14(12)17/h2-3,8-9,15-16,18-19,24H,4-7,10-11H2,1H3,(H,22,23)
InChIKeyRJCYUORPMIANOR-UHFFFAOYSA-N
XLogP2.53
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728138
ethyl 4-[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164479
N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144082
1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111691028
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111888170
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432660
1-[3-(dimethylamino)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888705
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144293
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354047
N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934410
2-cyclopentyl-N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111888905
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111888693

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119145068) is N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCCc1c[nH]c2cc(F)ccc12)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is RJCYUORPMIANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-22-20(25-10-15-16(11-25)19-5-4-18(15)26-19)23-7-6-12-9-24-17-8-13(21)2-3-14(12)17/h2-3,8-9,15-16,18-19,24H,4-7,10-11H2,1H3,(H,22,23).
What are the key properties of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 356.44 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119145068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).