3-indol-1-yl-3-methylbutanimidamide

C13H17N3 — CID 90272000

IUPAC3-indol-1-yl-3-methylbutanimidamide
SMILES[H]/N=C(\N)CC(C)(C)n1ccc2ccccc21
InChIInChI=1S/C13H17N3/c1-13(2,9-12(14)15)16-8-7-10-5-3-4-6-11(10)16/h3-8H,9H2,1-2H3,(H3,14,15)
InChIKeyOVUUOLJZWZVAOH-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.70
Rot. Bonds3

About 3-indol-1-yl-3-methylbutanimidamide

3-indol-1-yl-3-methylbutanimidamide (PubChem CID 90272000) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-indol-1-yl-3-methylbutanimidamide.

Molecular Properties

Compound Name3-indol-1-yl-3-methylbutanimidamide
PubChem CID90272000
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-indol-1-yl-3-methylbutanimidamide
SMILES[H]/N=C(\N)CC(C)(C)n1ccc2ccccc21
InChIInChI=1S/C13H17N3/c1-13(2,9-12(14)15)16-8-7-10-5-3-4-6-11(10)16/h3-8H,9H2,1-2H3,(H3,14,15)
InChIKeyOVUUOLJZWZVAOH-UHFFFAOYSA-N
XLogP2.70
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-indol-1-yl-3-methylbutanimidamide?
The IUPAC name of 3-indol-1-yl-3-methylbutanimidamide (CID 90272000) is 3-indol-1-yl-3-methylbutanimidamide.
What is the SMILES notation for 3-indol-1-yl-3-methylbutanimidamide?
The canonical SMILES for 3-indol-1-yl-3-methylbutanimidamide is [H]/N=C(\N)CC(C)(C)n1ccc2ccccc21.
What is the InChIKey of 3-indol-1-yl-3-methylbutanimidamide?
The InChIKey is OVUUOLJZWZVAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-13(2,9-12(14)15)16-8-7-10-5-3-4-6-11(10)16/h3-8H,9H2,1-2H3,(H3,14,15).
What are the key properties of 3-indol-1-yl-3-methylbutanimidamide?
3-indol-1-yl-3-methylbutanimidamide has a molecular weight of 215.30 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-indol-1-yl-3-methylbutanimidamide is sourced from PubChem (CID 90272000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).