1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one

C26H25N3O — CID 17385505

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one
SMILESCCc1ccc(/N=C2/C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1
InChIInChI=1S/C26H25N3O/c1-2-19-11-13-22(14-12-19)27-25-23-9-5-6-10-24(23)29(26(25)30)18-28-16-15-20-7-3-4-8-21(20)17-28/h3-14H,2,15-18H2,1H3/b27-25+
InChIKeyQOWPQTKYISAEQL-IMVLJIQESA-N
MW395.51 g/mol
LogP4.73
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one

1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one (PubChem CID 17385505) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one
PubChem CID17385505
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one
SMILESCCc1ccc(/N=C2/C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1
InChIInChI=1S/C26H25N3O/c1-2-19-11-13-22(14-12-19)27-25-23-9-5-6-10-24(23)29(26(25)30)18-28-16-15-20-7-3-4-8-21(20)17-28/h3-14H,2,15-18H2,1H3/b27-25+
InChIKeyQOWPQTKYISAEQL-IMVLJIQESA-N
XLogP4.73
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one (CID 17385505) is 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one is CCc1ccc(/N=C2/C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one?
The InChIKey is QOWPQTKYISAEQL-IMVLJIQESA-N. The full InChI is InChI=1S/C26H25N3O/c1-2-19-11-13-22(14-12-19)27-25-23-9-5-6-10-24(23)29(26(25)30)18-28-16-15-20-7-3-4-8-21(20)17-28/h3-14H,2,15-18H2,1H3/b27-25+.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one?
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one has a molecular weight of 395.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one is sourced from PubChem (CID 17385505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).