5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one

C21H22N2O2 — CID 134156222

IUPAC5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)CCCN3CCc4ccccc4C3)ccc2N1
InChIInChI=1S/C21H22N2O2/c24-20(16-7-8-19-18(12-16)13-21(25)22-19)6-3-10-23-11-9-15-4-1-2-5-17(15)14-23/h1-2,4-5,7-8,12H,3,6,9-11,13-14H2,(H,22,25)
InChIKeyGJUWVTJJMMQPAO-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.20
Rot. Bonds5

About 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one

5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one (PubChem CID 134156222) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one
PubChem CID134156222
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)CCCN3CCc4ccccc4C3)ccc2N1
InChIInChI=1S/C21H22N2O2/c24-20(16-7-8-19-18(12-16)13-21(25)22-19)6-3-10-23-11-9-15-4-1-2-5-17(15)14-23/h1-2,4-5,7-8,12H,3,6,9-11,13-14H2,(H,22,25)
InChIKeyGJUWVTJJMMQPAO-UHFFFAOYSA-N
XLogP3.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one (CID 134156222) is 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one is O=C1Cc2cc(C(=O)CCCN3CCc4ccccc4C3)ccc2N1.
What is the InChIKey of 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one?
The InChIKey is GJUWVTJJMMQPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-20(16-7-8-19-18(12-16)13-21(25)22-19)6-3-10-23-11-9-15-4-1-2-5-17(15)14-23/h1-2,4-5,7-8,12H,3,6,9-11,13-14H2,(H,22,25).
What are the key properties of 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one?
5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one has a molecular weight of 334.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 134156222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).