N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride

C23H32ClN5S — CID 56668328

IUPACN'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride
SMILESCCN1CCCC1CNCCCn1ccc2cc(/N=C(\N)c3cccs3)ccc21.Cl
InChIInChI=1S/C23H31N5S.ClH/c1-2-27-12-3-6-20(27)17-25-11-5-13-28-14-10-18-16-19(8-9-21(18)28)26-23(24)22-7-4-15-29-22;/h4,7-10,14-16,20,25H,2-3,5-6,11-13,17H2,1H3,(H2,24,26);1H
InChIKeySSKWJFYCGDGNIT-UHFFFAOYSA-N
MW446.06 g/mol
LogP4.63
Rot. Bonds9

About N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride

N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride (PubChem CID 56668328) has the molecular formula C23H32ClN5S and a molecular weight of 446.06 g/mol. Its IUPAC name is N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride
PubChem CID56668328
Molecular FormulaC23H32ClN5S
Molecular Weight446.06 g/mol
Exact Mass445.21
IUPAC NameN'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride
SMILESCCN1CCCC1CNCCCn1ccc2cc(/N=C(\N)c3cccs3)ccc21.Cl
InChIInChI=1S/C23H31N5S.ClH/c1-2-27-12-3-6-20(27)17-25-11-5-13-28-14-10-18-16-19(8-9-21(18)28)26-23(24)22-7-4-15-29-22;/h4,7-10,14-16,20,25H,2-3,5-6,11-13,17H2,1H3,(H2,24,26);1H
InChIKeySSKWJFYCGDGNIT-UHFFFAOYSA-N
XLogP4.63
TPSA58.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.06
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride?
The IUPAC name of N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride (CID 56668328) is N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride is CCN1CCCC1CNCCCn1ccc2cc(/N=C(\N)c3cccs3)ccc21.Cl.
What is the InChIKey of N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride?
The InChIKey is SSKWJFYCGDGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5S.ClH/c1-2-27-12-3-6-20(27)17-25-11-5-13-28-14-10-18-16-19(8-9-21(18)28)26-23(24)22-7-4-15-29-22;/h4,7-10,14-16,20,25H,2-3,5-6,11-13,17H2,1H3,(H2,24,26);1H.
What are the key properties of N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride?
N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride has a molecular weight of 446.06 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-[(1-ethylpyrrolidin-2-yl)methylamino]propyl]indol-5-yl]thiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 56668328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).