4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium

C12H16N2 — CID 166016888

IUPAC4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium
SMILES[CH2-][NH+]1CCc2c(C3CNC3)cccc21
InChIInChI=1S/C12H16N2/c1-14-6-5-11-10(9-7-13-8-9)3-2-4-12(11)14/h2-4,9,13-14H,1,5-8H2
InChIKeyJIMMCMMDBIAHSK-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.24
Rot. Bonds1

About 4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium

4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium (PubChem CID 166016888) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium.

Molecular Properties

Compound Name4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium
PubChem CID166016888
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium
SMILES[CH2-][NH+]1CCc2c(C3CNC3)cccc21
InChIInChI=1S/C12H16N2/c1-14-6-5-11-10(9-7-13-8-9)3-2-4-12(11)14/h2-4,9,13-14H,1,5-8H2
InChIKeyJIMMCMMDBIAHSK-UHFFFAOYSA-N
XLogP0.24
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium?
The IUPAC name of 4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium (CID 166016888) is 4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium.
What is the SMILES notation for 4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium?
The canonical SMILES for 4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium is [CH2-][NH+]1CCc2c(C3CNC3)cccc21.
What is the InChIKey of 4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium?
The InChIKey is JIMMCMMDBIAHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-14-6-5-11-10(9-7-13-8-9)3-2-4-12(11)14/h2-4,9,13-14H,1,5-8H2.
What are the key properties of 4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium?
4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium has a molecular weight of 188.27 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-1-methanidyl-2,3-dihydro-1H-indol-1-ium is sourced from PubChem (CID 166016888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).