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

C21H25N2O2+ — CID 6944213

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCCOc1cc(C[NH+]2CCc3c([nH]c4ccccc34)C2)ccc1OC
InChIInChI=1S/C21H24N2O2/c1-3-25-21-12-15(8-9-20(21)24-2)13-23-11-10-17-16-6-4-5-7-18(16)22-19(17)14-23/h4-9,12,22H,3,10-11,13-14H2,1-2H3/p+1
InChIKeyJWIYZTHFIMQURX-UHFFFAOYSA-O
MW337.44 g/mol
LogP2.72
Rot. Bonds5

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

2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 6944213) has the molecular formula C21H25N2O2+ and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID6944213
Molecular FormulaC21H25N2O2+
Molecular Weight337.44 g/mol
Exact Mass337.19
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCCOc1cc(C[NH+]2CCc3c([nH]c4ccccc34)C2)ccc1OC
InChIInChI=1S/C21H24N2O2/c1-3-25-21-12-15(8-9-20(21)24-2)13-23-11-10-17-16-6-4-5-7-18(16)22-19(17)14-23/h4-9,12,22H,3,10-11,13-14H2,1-2H3/p+1
InChIKeyJWIYZTHFIMQURX-UHFFFAOYSA-O
XLogP2.72
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 7446469
1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6982173
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium
CID 4741430
2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7439429
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4752528
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334786
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6919090
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6919089
3-(3,4-dimethoxyphenyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanamide
CID 84582066
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8721026

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 6944213) is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is CCOc1cc(C[NH+]2CCc3c([nH]c4ccccc34)C2)ccc1OC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is JWIYZTHFIMQURX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O2/c1-3-25-21-12-15(8-9-20(21)24-2)13-23-11-10-17-16-6-4-5-7-18(16)22-19(17)14-23/h4-9,12,22H,3,10-11,13-14H2,1-2H3/p+1.
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
2-[(3-ethoxy-4-methoxyphenyl)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 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 6944213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).