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

C21H24N2O — CID 42625440

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one
SMILESO=C1Cc2ccccc2N1CCCCN1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O/c24-21-15-18-8-3-4-10-20(18)23(21)13-6-5-12-22-14-11-17-7-1-2-9-19(17)16-22/h1-4,7-10H,5-6,11-16H2
InChIKeyZKQSMCWUMUQKCC-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.41
Rot. Bonds5

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one (PubChem CID 42625440) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one
PubChem CID42625440
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one
SMILESO=C1Cc2ccccc2N1CCCCN1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O/c24-21-15-18-8-3-4-10-20(18)23(21)13-6-5-12-22-14-11-17-7-1-2-9-19(17)16-22/h1-4,7-10H,5-6,11-16H2
InChIKeyZKQSMCWUMUQKCC-UHFFFAOYSA-N
XLogP3.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
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 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one (CID 42625440) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one is O=C1Cc2ccccc2N1CCCCN1CCc2ccccc2C1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one?
The InChIKey is ZKQSMCWUMUQKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c24-21-15-18-8-3-4-10-20(18)23(21)13-6-5-12-22-14-11-17-7-1-2-9-19(17)16-22/h1-4,7-10H,5-6,11-16H2.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one has a molecular weight of 320.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one is sourced from PubChem (CID 42625440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).