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

C18H19N2+ — CID 3352504

IUPAC1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCc1ccc(C2[NH2+]CCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C18H18N2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18/h2-9,17,19-20H,10-11H2,1H3/p+1
InChIKeyLDNGMLUUTSJXLN-UHFFFAOYSA-O
MW263.36 g/mol
LogP2.69
Rot. Bonds1

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

1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 3352504) has the molecular formula C18H19N2+ and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID3352504
Molecular FormulaC18H19N2+
Molecular Weight263.36 g/mol
Exact Mass263.15
IUPAC Name1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCc1ccc(C2[NH2+]CCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C18H18N2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18/h2-9,17,19-20H,10-11H2,1H3/p+1
InChIKeyLDNGMLUUTSJXLN-UHFFFAOYSA-O
XLogP2.69
TPSA32.40 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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 acetate
CID 44658392
(1S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6936027
6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 4746409
(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
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
(1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 7221946
(1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 1427165
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate
CID 6920097
(1S)-1-[3-[[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6570666
6-hydroxy-1-propyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068514
methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
CID 1426553

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?
The IUPAC name of 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 3352504) is 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is 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?
The InChIKey is LDNGMLUUTSJXLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18/h2-9,17,19-20H,10-11H2,1H3/p+1.
What are the key properties of 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 263.36 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 0 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 is sourced from PubChem (CID 3352504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).