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

C25H23N3O — CID 5084671

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one
SMILESCc1ccc(/N=C2/C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1
InChIInChI=1S/C25H23N3O/c1-18-10-12-21(13-11-18)26-24-22-8-4-5-9-23(22)28(25(24)29)17-27-15-14-19-6-2-3-7-20(19)16-27/h2-13H,14-17H2,1H3/b26-24+
InChIKeyXHWXRUNBTDCCPF-SHHOIMCASA-N
MW381.48 g/mol
LogP4.48
Rot. Bonds3

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

1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one (PubChem CID 5084671) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one
PubChem CID5084671
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one
SMILESCc1ccc(/N=C2/C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1
InChIInChI=1S/C25H23N3O/c1-18-10-12-21(13-11-18)26-24-22-8-4-5-9-23(22)28(25(24)29)17-27-15-14-19-6-2-3-7-20(19)16-27/h2-13H,14-17H2,1H3/b26-24+
InChIKeyXHWXRUNBTDCCPF-SHHOIMCASA-N
XLogP4.48
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one
CID 102364516
(10aS)-2-(2-ethylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7714690
(S)-6-Phenyl-6,6a-dihydro-isoindolo[2,1-a]quinazoline-5,11-dione
CID 919001
(10aS)-2-(2-methylphenyl)-10,10a-dihydroimidazo[1,5-b]isoquinoline-1,3(2H,5H)-dione
CID 667195
1-[3-(3,4-Dihydroisoquinolin-2(1H)-yl)propyl]-1,3-dihydro-2H-indol-2-one
CID 10638372
1-[2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl]-1,3-dihydro-2H-indol-2-one
CID 42625269
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3H-indol-2-one
CID 42625440
1-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-3H-indol-2-one
CID 118709739
1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3H-indol-2-one
CID 118709740
1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)heptyl]-3H-indol-2-one
CID 118709752
Indol-2(3H)-one, 1-diethylaminomethyl-3-(3-trifluoromethylphenylimino)-
CID 559521
6-Benzyl-6,6a-dihydroisoindolo[2,1-a]quinazoline-5,11-dione
CID 3514191

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one (CID 5084671) is 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one is Cc1ccc(/N=C2/C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one?
The InChIKey is XHWXRUNBTDCCPF-SHHOIMCASA-N. The full InChI is InChI=1S/C25H23N3O/c1-18-10-12-21(13-11-18)26-24-22-8-4-5-9-23(22)28(25(24)29)17-27-15-14-19-6-2-3-7-20(19)16-27/h2-13H,14-17H2,1H3/b26-24+.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one?
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-methylphenyl)iminoindol-2-one has a molecular weight of 381.48 g/mol, XLogP of 4.48, 3 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-methylphenyl)iminoindol-2-one is sourced from PubChem (CID 5084671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).