N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride

C21H26Cl2N4S — CID 90664333

IUPACN'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN1C2CCC1CC(n1ccc3cc(/N=C(\N)c4cccs4)ccc31)C2.Cl.Cl
InChIInChI=1S/C21H24N4S.2ClH/c1-24-16-5-6-17(24)13-18(12-16)25-9-8-14-11-15(4-7-19(14)25)23-21(22)20-3-2-10-26-20;;/h2-4,7-11,16-18H,5-6,12-13H2,1H3,(H2,22,23);2*1H
InChIKeyQVLGDXQDFHBRDG-UHFFFAOYSA-N
MW437.44 g/mol
LogP5.38
Rot. Bonds3

About N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 90664333) has the molecular formula C21H26Cl2N4S and a molecular weight of 437.44 g/mol. Its IUPAC name is N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID90664333
Molecular FormulaC21H26Cl2N4S
Molecular Weight437.44 g/mol
Exact Mass436.13
IUPAC NameN'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN1C2CCC1CC(n1ccc3cc(/N=C(\N)c4cccs4)ccc31)C2.Cl.Cl
InChIInChI=1S/C21H24N4S.2ClH/c1-24-16-5-6-17(24)13-18(12-16)25-9-8-14-11-15(4-7-19(14)25)23-21(22)20-3-2-10-26-20;;/h2-4,7-11,16-18H,5-6,12-13H2,1H3,(H2,22,23);2*1H
InChIKeyQVLGDXQDFHBRDG-UHFFFAOYSA-N
XLogP5.38
TPSA46.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride (CID 90664333) is N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride is CN1C2CCC1CC(n1ccc3cc(/N=C(\N)c4cccs4)ccc31)C2.Cl.Cl.
What is the InChIKey of N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is QVLGDXQDFHBRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S.2ClH/c1-24-16-5-6-17(24)13-18(12-16)25-9-8-14-11-15(4-7-19(14)25)23-21(22)20-3-2-10-26-20;;/h2-4,7-11,16-18H,5-6,12-13H2,1H3,(H2,22,23);2*1H.
What are the key properties of N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 437.44 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indol-5-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 90664333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).