1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone

C23H26N2O4 — CID 113212148

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)c2c1
InChIInChI=1S/C23H26N2O4/c1-14-18(19-11-17(27-2)5-6-20(19)24-14)12-23(26)25-8-7-15-9-21(28-3)22(29-4)10-16(15)13-25/h5-6,9-11,24H,7-8,12-13H2,1-4H3
InChIKeyDWMKCUHUCBLNGH-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.63
Rot. Bonds5

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 113212148) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
PubChem CID113212148
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)c2c1
InChIInChI=1S/C23H26N2O4/c1-14-18(19-11-17(27-2)5-6-20(19)24-14)12-23(26)25-8-7-15-9-21(28-3)22(29-4)10-16(15)13-25/h5-6,9-11,24H,7-8,12-13H2,1-4H3
InChIKeyDWMKCUHUCBLNGH-UHFFFAOYSA-N
XLogP3.63
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 113211983
1-(4-acetylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212099
1-(4-ethylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212097
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 113205451
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 4868821
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxy-1H-quinolin-4-one
CID 91638334
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 113211873
2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71701257
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone
CID 112767911
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 49015114
N-(2,5-dimethoxyphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212208

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone (CID 113212148) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone is COc1ccc2[nH]c(C)c(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)c2c1.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is DWMKCUHUCBLNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14-18(19-11-17(27-2)5-6-20(19)24-14)12-23(26)25-8-7-15-9-21(28-3)22(29-4)10-16(15)13-25/h5-6,9-11,24H,7-8,12-13H2,1-4H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 394.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 113212148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).