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

C20H22N2O2 — CID 76684428

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one
SMILESO=C1Cc2ccccc2N1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O2/c23-18(13-21-10-9-15-5-1-2-7-17(15)12-21)14-22-19-8-4-3-6-16(19)11-20(22)24/h1-8,18,23H,9-14H2
InChIKeyHJAFAEFTKCKMFF-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.99
Rot. Bonds4

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one (PubChem CID 76684428) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one
PubChem CID76684428
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one
SMILESO=C1Cc2ccccc2N1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O2/c23-18(13-21-10-9-15-5-1-2-7-17(15)12-21)14-22-19-8-4-3-6-16(19)11-20(22)24/h1-8,18,23H,9-14H2
InChIKeyHJAFAEFTKCKMFF-UHFFFAOYSA-N
XLogP1.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one (CID 76684428) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one is O=C1Cc2ccccc2N1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one?
The InChIKey is HJAFAEFTKCKMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-18(13-21-10-9-15-5-1-2-7-17(15)12-21)14-22-19-8-4-3-6-16(19)11-20(22)24/h1-8,18,23H,9-14H2.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one has a molecular weight of 322.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-indol-2-one is sourced from PubChem (CID 76684428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).