N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide

C27H30N4S — CID 24758686

IUPACN'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide
SMILESCN1CCCC1CCn1c(Cc2ccccc2)cc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C27H30N4S/c1-30-14-5-9-23(30)13-15-31-24(17-20-7-3-2-4-8-20)19-21-18-22(11-12-25(21)31)29-27(28)26-10-6-16-32-26/h2-4,6-8,10-12,16,18-19,23H,5,9,13-15,17H2,1H3,(H2,28,29)
InChIKeyXTMKEUKOMOGBTF-UHFFFAOYSA-N
MW442.63 g/mol
LogP5.81
Rot. Bonds7

About N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide

N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide (PubChem CID 24758686) has the molecular formula C27H30N4S and a molecular weight of 442.63 g/mol. Its IUPAC name is N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide
PubChem CID24758686
Molecular FormulaC27H30N4S
Molecular Weight442.63 g/mol
Exact Mass442.22
IUPAC NameN'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide
SMILESCN1CCCC1CCn1c(Cc2ccccc2)cc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C27H30N4S/c1-30-14-5-9-23(30)13-15-31-24(17-20-7-3-2-4-8-20)19-21-18-22(11-12-25(21)31)29-27(28)26-10-6-16-32-26/h2-4,6-8,10-12,16,18-19,23H,5,9,13-15,17H2,1H3,(H2,28,29)
InChIKeyXTMKEUKOMOGBTF-UHFFFAOYSA-N
XLogP5.81
TPSA46.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.81
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'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide (CID 24758686) is N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide is CN1CCCC1CCn1c(Cc2ccccc2)cc2cc(/N=C(\N)c3cccs3)ccc21.
What is the InChIKey of N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide?
The InChIKey is XTMKEUKOMOGBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4S/c1-30-14-5-9-23(30)13-15-31-24(17-20-7-3-2-4-8-20)19-21-18-22(11-12-25(21)31)29-27(28)26-10-6-16-32-26/h2-4,6-8,10-12,16,18-19,23H,5,9,13-15,17H2,1H3,(H2,28,29).
What are the key properties of N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide?
N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide has a molecular weight of 442.63 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 24758686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).