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

C20H22N2O2 — CID 44658392

IUPAC1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
SMILESCC(=O)[O-].Cc1ccc(C2[NH2+]CCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C18H18N2.C2H4O2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18;1-2(3)4/h2-9,17,19-20H,10-11H2,1H3;1H3,(H,3,4)
InChIKeyIHZXDFIQZVISME-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.44
Rot. Bonds1

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

1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate (PubChem CID 44658392) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate.

Molecular Properties

Compound Name1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
PubChem CID44658392
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
SMILESCC(=O)[O-].Cc1ccc(C2[NH2+]CCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C18H18N2.C2H4O2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18;1-2(3)4/h2-9,17,19-20H,10-11H2,1H3;1H3,(H,3,4)
InChIKeyIHZXDFIQZVISME-UHFFFAOYSA-N
XLogP1.44
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.44
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

1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504
(1S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6936027
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate
CID 6920097
1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658564
1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658209
6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 4746409
6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one
CID 7068647
methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
CID 1426553
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
(1R)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6941367
(1R)-6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6955622
(1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943515

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
The IUPAC name of 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate (CID 44658392) is 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate.
What is the SMILES notation for 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
The canonical SMILES for 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate is CC(=O)[O-].Cc1ccc(C2[NH2+]CCc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
The InChIKey is IHZXDFIQZVISME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2.C2H4O2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18;1-2(3)4/h2-9,17,19-20H,10-11H2,1H3;1H3,(H,3,4).
What are the key properties of 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate has a molecular weight of 322.41 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate is sourced from PubChem (CID 44658392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).