1-(3-aminopropyl)-5-methylindole-2,3-dione

C12H14N2O2 — CID 84622797

IUPAC1-(3-aminopropyl)-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2CCCN
InChIInChI=1S/C12H14N2O2/c1-8-3-4-10-9(7-8)11(15)12(16)14(10)6-2-5-13/h3-4,7H,2,5-6,13H2,1H3
InChIKeyRGXQGUDRMKETPA-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.87
Rot. Bonds3

About 1-(3-aminopropyl)-5-methylindole-2,3-dione

1-(3-aminopropyl)-5-methylindole-2,3-dione (PubChem CID 84622797) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-(3-aminopropyl)-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-(3-aminopropyl)-5-methylindole-2,3-dione
PubChem CID84622797
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-(3-aminopropyl)-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2CCCN
InChIInChI=1S/C12H14N2O2/c1-8-3-4-10-9(7-8)11(15)12(16)14(10)6-2-5-13/h3-4,7H,2,5-6,13H2,1H3
InChIKeyRGXQGUDRMKETPA-UHFFFAOYSA-N
XLogP0.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-5-methylindole-2,3-dione?
The IUPAC name of 1-(3-aminopropyl)-5-methylindole-2,3-dione (CID 84622797) is 1-(3-aminopropyl)-5-methylindole-2,3-dione.
What is the SMILES notation for 1-(3-aminopropyl)-5-methylindole-2,3-dione?
The canonical SMILES for 1-(3-aminopropyl)-5-methylindole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2CCCN.
What is the InChIKey of 1-(3-aminopropyl)-5-methylindole-2,3-dione?
The InChIKey is RGXQGUDRMKETPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8-3-4-10-9(7-8)11(15)12(16)14(10)6-2-5-13/h3-4,7H,2,5-6,13H2,1H3.
What are the key properties of 1-(3-aminopropyl)-5-methylindole-2,3-dione?
1-(3-aminopropyl)-5-methylindole-2,3-dione has a molecular weight of 218.26 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-5-methylindole-2,3-dione is sourced from PubChem (CID 84622797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).