N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride

C20H26Cl2N4S — CID 90664695

IUPACN'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN1CCC[C@H]1CCn1ccc2ccc(/N=C(\N)c3cccs3)cc21.Cl.Cl
InChIInChI=1S/C20H24N4S.2ClH/c1-23-10-2-4-17(23)9-12-24-11-8-15-6-7-16(14-18(15)24)22-20(21)19-5-3-13-25-19;;/h3,5-8,11,13-14,17H,2,4,9-10,12H2,1H3,(H2,21,22);2*1H/t17-;;/m0../s1
InChIKeyBIHFKNJAYATSRW-RMRYJAPISA-N
MW425.43 g/mol
LogP5.07
Rot. Bonds5

About N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 90664695) has the molecular formula C20H26Cl2N4S and a molecular weight of 425.43 g/mol. Its IUPAC name is N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID90664695
Molecular FormulaC20H26Cl2N4S
Molecular Weight425.43 g/mol
Exact Mass424.13
IUPAC NameN'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN1CCC[C@H]1CCn1ccc2ccc(/N=C(\N)c3cccs3)cc21.Cl.Cl
InChIInChI=1S/C20H24N4S.2ClH/c1-23-10-2-4-17(23)9-12-24-11-8-15-6-7-16(14-18(15)24)22-20(21)19-5-3-13-25-19;;/h3,5-8,11,13-14,17H,2,4,9-10,12H2,1H3,(H2,21,22);2*1H/t17-;;/m0../s1
InChIKeyBIHFKNJAYATSRW-RMRYJAPISA-N
XLogP5.07
TPSA46.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.07
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-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride (CID 90664695) is N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride is CN1CCC[C@H]1CCn1ccc2ccc(/N=C(\N)c3cccs3)cc21.Cl.Cl.
What is the InChIKey of N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is BIHFKNJAYATSRW-RMRYJAPISA-N. The full InChI is InChI=1S/C20H24N4S.2ClH/c1-23-10-2-4-17(23)9-12-24-11-8-15-6-7-16(14-18(15)24)22-20(21)19-5-3-13-25-19;;/h3,5-8,11,13-14,17H,2,4,9-10,12H2,1H3,(H2,21,22);2*1H/t17-;;/m0../s1.
What are the key properties of N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 425.43 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 90664695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).