2,3,3a,7a-tetrahydroindole-1-carboximidamide

C9H13N3 — CID 173249089

IUPAC2,3,3a,7a-tetrahydroindole-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC2C=CC=CC21
InChIInChI=1S/C9H13N3/c10-9(11)12-6-5-7-3-1-2-4-8(7)12/h1-4,7-8H,5-6H2,(H3,10,11)
InChIKeyBRLIHTYGKCLURY-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.70
Rot. Bonds

About 2,3,3a,7a-tetrahydroindole-1-carboximidamide

2,3,3a,7a-tetrahydroindole-1-carboximidamide (PubChem CID 173249089) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydroindole-1-carboximidamide.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydroindole-1-carboximidamide
PubChem CID173249089
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2,3,3a,7a-tetrahydroindole-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC2C=CC=CC21
InChIInChI=1S/C9H13N3/c10-9(11)12-6-5-7-3-1-2-4-8(7)12/h1-4,7-8H,5-6H2,(H3,10,11)
InChIKeyBRLIHTYGKCLURY-UHFFFAOYSA-N
XLogP0.70
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2,3,3a,7a-tetrahydroindole-1-carboximidamide?
The IUPAC name of 2,3,3a,7a-tetrahydroindole-1-carboximidamide (CID 173249089) is 2,3,3a,7a-tetrahydroindole-1-carboximidamide.
What is the SMILES notation for 2,3,3a,7a-tetrahydroindole-1-carboximidamide?
The canonical SMILES for 2,3,3a,7a-tetrahydroindole-1-carboximidamide is [H]/N=C(\N)N1CCC2C=CC=CC21.
What is the InChIKey of 2,3,3a,7a-tetrahydroindole-1-carboximidamide?
The InChIKey is BRLIHTYGKCLURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c10-9(11)12-6-5-7-3-1-2-4-8(7)12/h1-4,7-8H,5-6H2,(H3,10,11).
What are the key properties of 2,3,3a,7a-tetrahydroindole-1-carboximidamide?
2,3,3a,7a-tetrahydroindole-1-carboximidamide has a molecular weight of 163.22 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydroindole-1-carboximidamide is sourced from PubChem (CID 173249089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).