2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride

C22H25ClN2O3 — CID 44659793

IUPAC2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)c1c(C)[nH]c3ccccc13)CC2.[Cl-]
InChIInChI=1S/C22H24N2O3.ClH/c1-14-22(17-6-4-5-7-18(17)23-14)19(25)13-24-9-8-15-10-20(26-2)21(27-3)11-16(15)12-24;/h4-7,10-11,23H,8-9,12-13H2,1-3H3;1H
InChIKeyXCXVNHKEADMEMU-UHFFFAOYSA-N
MW400.91 g/mol
LogP-0.68
Rot. Bonds5

About 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride (PubChem CID 44659793) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride
PubChem CID44659793
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)c1c(C)[nH]c3ccccc13)CC2.[Cl-]
InChIInChI=1S/C22H24N2O3.ClH/c1-14-22(17-6-4-5-7-18(17)23-14)19(25)13-24-9-8-15-10-20(26-2)21(27-3)11-16(15)12-24;/h4-7,10-11,23H,8-9,12-13H2,1-3H3;1H
InChIKeyXCXVNHKEADMEMU-UHFFFAOYSA-N
XLogP-0.68
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride with MolForge

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Related Compounds

2-[(1S)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 6569772
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2057057
1-(2-methyl-1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethanone
CID 7381071
(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methanone
CID 15104433
2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 7447854
2-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 6351542
2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 804946
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2669339
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8760344
(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol
CID 2115105
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 9196744
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010293

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride?
The IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride (CID 44659793) is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride.
What is the SMILES notation for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride?
The canonical SMILES for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride is COc1cc2c(cc1OC)C[NH+](CC(=O)c1c(C)[nH]c3ccccc13)CC2.[Cl-].
What is the InChIKey of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride?
The InChIKey is XCXVNHKEADMEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.ClH/c1-14-22(17-6-4-5-7-18(17)23-14)19(25)13-24-9-8-15-10-20(26-2)21(27-3)11-16(15)12-24;/h4-7,10-11,23H,8-9,12-13H2,1-3H3;1H.
What are the key properties of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride?
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride has a molecular weight of 400.91 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride is sourced from PubChem (CID 44659793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).