8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one

C24H30N2O2 — CID 73437615

IUPAC8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)
InChIKeyWLNBQNXELZHTAX-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.43
Rot. Bonds3

About 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one

8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 73437615) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID73437615
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)
InChIKeyWLNBQNXELZHTAX-UHFFFAOYSA-N
XLogP4.43
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one (CID 73437615) is 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one is Cc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is WLNBQNXELZHTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28).
What are the key properties of 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one?
8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 378.52 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 73437615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).