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

C22H24N2O4 — CID 108951395

IUPAC1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CC(=O)N1CCc3ccccc31)CC2
InChIInChI=1S/C22H24N2O4/c1-27-19-11-16-7-9-23(14-17(16)12-20(19)28-2)21(25)13-22(26)24-10-8-15-5-3-4-6-18(15)24/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyAMXFDZWTRGDDBH-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.57
Rot. Bonds4

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

1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione (PubChem CID 108951395) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione
PubChem CID108951395
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CC(=O)N1CCc3ccccc31)CC2
InChIInChI=1S/C22H24N2O4/c1-27-19-11-16-7-9-23(14-17(16)12-20(19)28-2)21(25)13-22(26)24-10-8-15-5-3-4-6-18(15)24/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyAMXFDZWTRGDDBH-UHFFFAOYSA-N
XLogP2.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
CID 108986301
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 31308382
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 8990559
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506404
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 23646033
1-(2,3-dihydroindol-1-yl)-2-(2-methoxyanilino)ethanone
CID 9080490
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
1-(2,3-dihydroindol-1-yl)-3-(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944570
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione (CID 108951395) is 1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione is COc1cc2c(cc1OC)CN(C(=O)CC(=O)N1CCc3ccccc31)CC2.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione?
The InChIKey is AMXFDZWTRGDDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-19-11-16-7-9-23(14-17(16)12-20(19)28-2)21(25)13-22(26)24-10-8-15-5-3-4-6-18(15)24/h3-6,11-12H,7-10,13-14H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione?
1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione has a molecular weight of 380.44 g/mol, XLogP of 2.57, 4 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)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione is sourced from PubChem (CID 108951395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).