1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione

C25H25N3O4 — CID 4075467

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCc2ccccc2C1)c1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIInChI=1S/C25H25N3O4/c29-23(26-11-13-32-14-12-26)17-28-16-21(20-7-3-4-8-22(20)28)24(30)25(31)27-10-9-18-5-1-2-6-19(18)15-27/h1-8,16H,9-15,17H2
InChIKeyVAHKWMCUTXTFQQ-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.27
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione (PubChem CID 4075467) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione
PubChem CID4075467
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCc2ccccc2C1)c1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIInChI=1S/C25H25N3O4/c29-23(26-11-13-32-14-12-26)17-28-16-21(20-7-3-4-8-22(20)28)24(30)25(31)27-10-9-18-5-1-2-6-19(18)15-27/h1-8,16H,9-15,17H2
InChIKeyVAHKWMCUTXTFQQ-UHFFFAOYSA-N
XLogP2.27
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carboxamide
CID 47059443
1-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
CID 2228747
1-(2-methylpiperidin-1-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione
CID 4067931
1-[2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carboxamide
CID 47061374
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 951768
N-(4-acetamidophenyl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 18562361
N-(2-fluorophenyl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 4085757
N-(4-fluorophenyl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 4085759
2-[3-(hydroxyiminomethyl)indol-1-yl]-1-morpholin-4-ylethanone
CID 662696
1-morpholin-4-yl-2-[3-(nitrosomethyl)indol-1-yl]ethanone
CID 91897411
1-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethane-1,2-dione
CID 43957346
2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-(thiophen-2-ylmethyl)acetamide
CID 4278105

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione (CID 4075467) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCc2ccccc2C1)c1cn(CC(=O)N2CCOCC2)c2ccccc12.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione?
The InChIKey is VAHKWMCUTXTFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c29-23(26-11-13-32-14-12-26)17-28-16-21(20-7-3-4-8-22(20)28)24(30)25(31)27-10-9-18-5-1-2-6-19(18)15-27/h1-8,16H,9-15,17H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione has a molecular weight of 431.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 4075467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).