1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione

C21H22N2O4 — CID 108986301

IUPAC1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(=O)N1CCc3ccccc31)CC2
InChIInChI=1S/C21H22N2O4/c1-26-18-11-15-7-9-22(13-16(15)12-19(18)27-2)20(24)21(25)23-10-8-14-5-3-4-6-17(14)23/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyATYPCJCIKIWYGG-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.18
Rot. Bonds2

About 1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione

1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione (PubChem CID 108986301) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
PubChem CID108986301
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(=O)N1CCc3ccccc31)CC2
InChIInChI=1S/C21H22N2O4/c1-26-18-11-15-7-9-22(13-16(15)12-19(18)27-2)20(24)21(25)23-10-8-14-5-3-4-6-17(14)23/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyATYPCJCIKIWYGG-UHFFFAOYSA-N
XLogP2.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione
CID 108951395
1-(2,3-dihydroindol-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108530711
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 31308382
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 108983910
2,3-dihydroindol-1-yl-(3,5-dimethoxyphenyl)methanone
CID 687165
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-(2,3-dihydroindol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506307
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione (CID 108986301) is 1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione is COc1cc2c(cc1OC)CN(C(=O)C(=O)N1CCc3ccccc31)CC2.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The InChIKey is ATYPCJCIKIWYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-18-11-15-7-9-22(13-16(15)12-19(18)27-2)20(24)21(25)23-10-8-14-5-3-4-6-17(14)23/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione has a molecular weight of 366.42 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 108986301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).