2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate

C14H16N2O3 — CID 5215808

IUPAC2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+]C3CC(=O)[O-]
InChIInChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18)
InChIKeyWGEZCJVHMGEZOR-UHFFFAOYSA-N
MW260.29 g/mol
LogP-0.52
Rot. Bonds3

About 2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate

2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate (PubChem CID 5215808) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate
PubChem CID5215808
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+]C3CC(=O)[O-]
InChIInChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18)
InChIKeyWGEZCJVHMGEZOR-UHFFFAOYSA-N
XLogP-0.52
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658209
(1R)-6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6955622
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545
6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 4746409
2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 7038452
methyl (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7055191
7-methoxy-3-nitroso-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 54166241
6-methoxy-1-(3-methoxy-4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 5170233
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
(1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 7305585
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1,3-dimethylpyrimidine-2,4-dione
CID 53450972
1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one
CID 7068496

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate?
The IUPAC name of 2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate (CID 5215808) is 2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate.
What is the SMILES notation for 2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate?
The canonical SMILES for 2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate is COc1ccc2[nH]c3c(c2c1)CC[NH2+]C3CC(=O)[O-].
What is the InChIKey of 2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate?
The InChIKey is WGEZCJVHMGEZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate?
2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate has a molecular weight of 260.29 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate is sourced from PubChem (CID 5215808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).