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

C20H21BrN2O3 — CID 44658209

IUPAC1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
SMILESCC(=O)[O-].COc1ccc2[nH]c3c(c2c1)CC[NH2+]C3c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O.C2H4O2/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11;1-2(3)4/h2-7,10,17,20-21H,8-9H2,1H3;1H3,(H,3,4)
InChIKeyWCBHXWCQGHPLOQ-UHFFFAOYSA-N
MW417.30 g/mol
LogP1.90
Rot. Bonds2

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

1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate (PubChem CID 44658209) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate.

Molecular Properties

Compound Name1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
PubChem CID44658209
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
SMILESCC(=O)[O-].COc1ccc2[nH]c3c(c2c1)CC[NH2+]C3c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O.C2H4O2/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11;1-2(3)4/h2-7,10,17,20-21H,8-9H2,1H3;1H3,(H,3,4)
InChIKeyWCBHXWCQGHPLOQ-UHFFFAOYSA-N
XLogP1.90
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(1R)-6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6955622
6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 4746409
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 1426983
2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate
CID 5215808
acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993553
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658392
6-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium chloride
CID 44658935
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
1-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3290270
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 1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
The IUPAC name of 1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate (CID 44658209) is 1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate.
What is the SMILES notation for 1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
The canonical SMILES for 1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate is CC(=O)[O-].COc1ccc2[nH]c3c(c2c1)CC[NH2+]C3c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
The InChIKey is WCBHXWCQGHPLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O.C2H4O2/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11;1-2(3)4/h2-7,10,17,20-21H,8-9H2,1H3;1H3,(H,3,4).
What are the key properties of 1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate has a molecular weight of 417.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate is sourced from PubChem (CID 44658209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).