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

C22H25N2O3+ — CID 6569772

IUPAC2-[(1S)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1cc2c(cc1O)CC[NH+](CC(=O)c1c(C)[nH]c3ccccc13)[C@H]2C
InChIInChI=1S/C22H24N2O3/c1-13-22(16-6-4-5-7-18(16)23-13)20(26)12-24-9-8-15-10-19(25)21(27-3)11-17(15)14(24)2/h4-7,10-11,14,23,25H,8-9,12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyUIDIDRUAVRZRAM-AWEZNQCLSA-O
MW365.45 g/mol
LogP2.58
Rot. Bonds4

About 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

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 (PubChem CID 6569772) has the molecular formula C22H25N2O3+ and a molecular weight of 365.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1S)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID6569772
Molecular FormulaC22H25N2O3+
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name2-[(1S)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1cc2c(cc1O)CC[NH+](CC(=O)c1c(C)[nH]c3ccccc13)[C@H]2C
InChIInChI=1S/C22H24N2O3/c1-13-22(16-6-4-5-7-18(16)23-13)20(26)12-24-9-8-15-10-19(25)21(27-3)11-17(15)14(24)2/h4-7,10-11,14,23,25H,8-9,12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyUIDIDRUAVRZRAM-AWEZNQCLSA-O
XLogP2.58
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride
CID 44659793
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
N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7097141
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 9196744
2-cycloheptyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 114457307
(1S)-1-[3-[[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6570666
2-(3,4-dichlorophenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7751372
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819513

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1O)CC[NH+](CC(=O)c1c(C)[nH]c3ccccc13)[C@H]2C.
What is the InChIKey of 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?
The InChIKey is UIDIDRUAVRZRAM-AWEZNQCLSA-O. The full InChI is InChI=1S/C22H24N2O3/c1-13-22(16-6-4-5-7-18(16)23-13)20(26)12-24-9-8-15-10-19(25)21(27-3)11-17(15)14(24)2/h4-7,10-11,14,23,25H,8-9,12H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 365.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6569772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).