N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide

C20H25N3S — CID 89329400

IUPACN'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide
SMILESCCCC(CCC)n1ccc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C20H25N3S/c1-3-6-17(7-4-2)23-12-11-15-14-16(9-10-18(15)23)22-20(21)19-8-5-13-24-19/h5,8-14,17H,3-4,6-7H2,1-2H3,(H2,21,22)
InChIKeyMCPUWSBGMCDILP-UHFFFAOYSA-N
MW339.51 g/mol
LogP5.88
Rot. Bonds7

About N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide

N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide (PubChem CID 89329400) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide
PubChem CID89329400
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC NameN'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide
SMILESCCCC(CCC)n1ccc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C20H25N3S/c1-3-6-17(7-4-2)23-12-11-15-14-16(9-10-18(15)23)22-20(21)19-8-5-13-24-19/h5,8-14,17H,3-4,6-7H2,1-2H3,(H2,21,22)
InChIKeyMCPUWSBGMCDILP-UHFFFAOYSA-N
XLogP5.88
TPSA43.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide?
The IUPAC name of N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide (CID 89329400) is N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide.
What is the SMILES notation for N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide?
The canonical SMILES for N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide is CCCC(CCC)n1ccc2cc(/N=C(\N)c3cccs3)ccc21.
What is the InChIKey of N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide?
The InChIKey is MCPUWSBGMCDILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-3-6-17(7-4-2)23-12-11-15-14-16(9-10-18(15)23)22-20(21)19-8-5-13-24-19/h5,8-14,17H,3-4,6-7H2,1-2H3,(H2,21,22).
What are the key properties of N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide?
N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide has a molecular weight of 339.51 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-heptan-4-ylindol-5-yl)thiophene-2-carboximidamide is sourced from PubChem (CID 89329400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).