2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C21H25N2O2+ — CID 7446469

IUPAC2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc(C[NH+]2CCc3c([nH]c4ccccc34)C2)c(OC)c1C
InChIInChI=1S/C21H24N2O2/c1-14-20(24-2)9-8-15(21(14)25-3)12-23-11-10-17-16-6-4-5-7-18(16)22-19(17)13-23/h4-9,22H,10-13H2,1-3H3/p+1
InChIKeyWNPVLKRCYNABSL-UHFFFAOYSA-O
MW337.44 g/mol
LogP2.63
Rot. Bonds4

About 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 7446469) has the molecular formula C21H25N2O2+ and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID7446469
Molecular FormulaC21H25N2O2+
Molecular Weight337.44 g/mol
Exact Mass337.19
IUPAC Name2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc(C[NH+]2CCc3c([nH]c4ccccc34)C2)c(OC)c1C
InChIInChI=1S/C21H24N2O2/c1-14-20(24-2)9-8-15(21(14)25-3)12-23-11-10-17-16-6-4-5-7-18(16)22-19(17)13-23/h4-9,22H,10-13H2,1-3H3/p+1
InChIKeyWNPVLKRCYNABSL-UHFFFAOYSA-O
XLogP2.63
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium with MolForge

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Related Compounds

2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6944213
4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium
CID 6937356
2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6962666
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
CID 7446384
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2057057
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 71826365
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
(3S)-3-methoxy-2,3,4,9-tetrahydro-1H-carbazole
CID 124507658

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 7446469) is 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is COc1ccc(C[NH+]2CCc3c([nH]c4ccccc34)C2)c(OC)c1C.
What is the InChIKey of 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is WNPVLKRCYNABSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O2/c1-14-20(24-2)9-8-15(21(14)25-3)12-23-11-10-17-16-6-4-5-7-18(16)22-19(17)13-23/h4-9,22H,10-13H2,1-3H3/p+1.
What are the key properties of 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 337.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 7446469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).