4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one

C13H18N2O — CID 45038912

IUPAC4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one
SMILES[2H]C([2H])([2H])CCNCCc1cccc2c1CC(=O)N2
InChIInChI=1S/C13H18N2O/c1-2-7-14-8-6-10-4-3-5-12-11(10)9-13(16)15-12/h3-5,14H,2,6-9H2,1H3,(H,15,16)/i1D3
InChIKeyVKDWFHAQOZYATG-FIBGUPNXSA-N
MW221.32 g/mol
LogP1.72
Rot. Bonds6

About 4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one

4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one (PubChem CID 45038912) has the molecular formula C13H18N2O and a molecular weight of 221.32 g/mol. Its IUPAC name is 4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one
PubChem CID45038912
Molecular FormulaC13H18N2O
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Name4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one
SMILES[2H]C([2H])([2H])CCNCCc1cccc2c1CC(=O)N2
InChIInChI=1S/C13H18N2O/c1-2-7-14-8-6-10-4-3-5-12-11(10)9-13(16)15-12/h3-5,14H,2,6-9H2,1H3,(H,15,16)/i1D3
InChIKeyVKDWFHAQOZYATG-FIBGUPNXSA-N
XLogP1.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one (CID 45038912) is 4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one is [2H]C([2H])([2H])CCNCCc1cccc2c1CC(=O)N2.
What is the InChIKey of 4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one?
The InChIKey is VKDWFHAQOZYATG-FIBGUPNXSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-7-14-8-6-10-4-3-5-12-11(10)9-13(16)15-12/h3-5,14H,2,6-9H2,1H3,(H,15,16)/i1D3.
What are the key properties of 4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one?
4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one has a molecular weight of 221.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 45038912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).