2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

C20H23N2O2+ — CID 2057057

IUPAC2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C[NH+](Cc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C20H22N2O2/c1-23-19-9-14-7-8-22(12-15(14)10-20(19)24-2)13-16-11-21-18-6-4-3-5-17(16)18/h3-6,9-11,21H,7-8,12-13H2,1-2H3/p+1
InChIKeyPZEXBROALPCNLQ-UHFFFAOYSA-O
MW323.42 g/mol
LogP2.33
Rot. Bonds4

About 2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 2057057) has the molecular formula C20H23N2O2+ and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID2057057
Molecular FormulaC20H23N2O2+
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C[NH+](Cc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C20H22N2O2/c1-23-19-9-14-7-8-22(12-15(14)10-20(19)24-2)13-16-11-21-18-6-4-3-5-17(16)18/h3-6,9-11,21H,7-8,12-13H2,1-2H3/p+1
InChIKeyPZEXBROALPCNLQ-UHFFFAOYSA-O
XLogP2.33
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7444912
3-[(2-methoxyphenyl)methyl]-1H-indole
CID 102404836
3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole
CID 6947990
3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole
CID 5070524
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride
CID 44659793
(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol
CID 2115105
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 8786824
3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4745832
2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7439429
3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 5053632
(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione
CID 6978163

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 2057057) is 2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1cc2c(cc1OC)C[NH+](Cc1c[nH]c3ccccc13)CC2.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is PZEXBROALPCNLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O2/c1-23-19-9-14-7-8-22(12-15(14)10-20(19)24-2)13-16-11-21-18-6-4-3-5-17(16)18/h3-6,9-11,21H,7-8,12-13H2,1-2H3/p+1.
What are the key properties of 2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 323.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 2057057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).