1-propan-2-yl-7aH-indol-1-ium

C11H14N+ — CID 155615502

IUPAC1-propan-2-yl-7aH-indol-1-ium
SMILESCC(C)[N+]1=CC=C2C=CC=CC21
InChIInChI=1S/C11H14N/c1-9(2)12-8-7-10-5-3-4-6-11(10)12/h3-9,11H,1-2H3/q+1
InChIKeyTXJGITOXPUMKJC-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.91
Rot. Bonds1

About 1-propan-2-yl-7aH-indol-1-ium

1-propan-2-yl-7aH-indol-1-ium (PubChem CID 155615502) has the molecular formula C11H14N+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-propan-2-yl-7aH-indol-1-ium.

Molecular Properties

Compound Name1-propan-2-yl-7aH-indol-1-ium
PubChem CID155615502
Molecular FormulaC11H14N+
Molecular Weight160.24 g/mol
Exact Mass160.11
IUPAC Name1-propan-2-yl-7aH-indol-1-ium
SMILESCC(C)[N+]1=CC=C2C=CC=CC21
InChIInChI=1S/C11H14N/c1-9(2)12-8-7-10-5-3-4-6-11(10)12/h3-9,11H,1-2H3/q+1
InChIKeyTXJGITOXPUMKJC-UHFFFAOYSA-N
XLogP1.91
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-propan-2-yl-7aH-indol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-7aH-indol-1-ium?
The IUPAC name of 1-propan-2-yl-7aH-indol-1-ium (CID 155615502) is 1-propan-2-yl-7aH-indol-1-ium.
What is the SMILES notation for 1-propan-2-yl-7aH-indol-1-ium?
The canonical SMILES for 1-propan-2-yl-7aH-indol-1-ium is CC(C)[N+]1=CC=C2C=CC=CC21.
What is the InChIKey of 1-propan-2-yl-7aH-indol-1-ium?
The InChIKey is TXJGITOXPUMKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N/c1-9(2)12-8-7-10-5-3-4-6-11(10)12/h3-9,11H,1-2H3/q+1.
What are the key properties of 1-propan-2-yl-7aH-indol-1-ium?
1-propan-2-yl-7aH-indol-1-ium has a molecular weight of 160.24 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-7aH-indol-1-ium is sourced from PubChem (CID 155615502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).