3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one

C23H28N2O — CID 11515799

IUPAC3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CCc3ccccc3C2)C(=O)Nc2ccccc21
InChIInChI=1S/C23H28N2O/c1-2-23(20-11-5-6-12-21(20)24-22(23)26)14-7-8-15-25-16-13-18-9-3-4-10-19(18)17-25/h3-6,9-12H,2,7-8,13-17H2,1H3,(H,24,26)
InChIKeyREUFZKACGIXUOM-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.52
Rot. Bonds6

About 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one

3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one (PubChem CID 11515799) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one
PubChem CID11515799
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CCc3ccccc3C2)C(=O)Nc2ccccc21
InChIInChI=1S/C23H28N2O/c1-2-23(20-11-5-6-12-21(20)24-22(23)26)14-7-8-15-25-16-13-18-9-3-4-10-19(18)17-25/h3-6,9-12H,2,7-8,13-17H2,1H3,(H,24,26)
InChIKeyREUFZKACGIXUOM-UHFFFAOYSA-N
XLogP4.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
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 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one?
The IUPAC name of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one (CID 11515799) is 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one.
What is the SMILES notation for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one?
The canonical SMILES for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one is CCC1(CCCCN2CCc3ccccc3C2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one?
The InChIKey is REUFZKACGIXUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-2-23(20-11-5-6-12-21(20)24-22(23)26)14-7-8-15-25-16-13-18-9-3-4-10-19(18)17-25/h3-6,9-12H,2,7-8,13-17H2,1H3,(H,24,26).
What are the key properties of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one?
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one has a molecular weight of 348.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1H-indol-2-one is sourced from PubChem (CID 11515799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).