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

C19H21N2O+ — CID 4746409

IUPAC6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+]C3c1ccc(C)cc1
InChIInChI=1S/C19H20N2O/c1-12-3-5-13(6-4-12)18-19-15(9-10-20-18)16-11-14(22-2)7-8-17(16)21-19/h3-8,11,18,20-21H,9-10H2,1-2H3/p+1
InChIKeyPCVORMWCOXVSHT-UHFFFAOYSA-O
MW293.39 g/mol
LogP2.69
Rot. Bonds2

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

6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 4746409) has the molecular formula C19H21N2O+ and a molecular weight of 293.39 g/mol. Its IUPAC name is 6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID4746409
Molecular FormulaC19H21N2O+
Molecular Weight293.39 g/mol
Exact Mass293.16
IUPAC Name6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+]C3c1ccc(C)cc1
InChIInChI=1S/C19H20N2O/c1-12-3-5-13(6-4-12)18-19-15(9-10-20-18)16-11-14(22-2)7-8-17(16)21-19/h3-8,11,18,20-21H,9-10H2,1-2H3/p+1
InChIKeyPCVORMWCOXVSHT-UHFFFAOYSA-O
XLogP2.69
TPSA41.63 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6955622
1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658209
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
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504
6-methoxy-1-(3-methoxy-4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 5170233
(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
(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-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658392
2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate
CID 5215808
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
(1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 7639723
1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3926509

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 4746409) is 6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is COc1ccc2[nH]c3c(c2c1)CC[NH2+]C3c1ccc(C)cc1.
What is the InChIKey of 6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is PCVORMWCOXVSHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N2O/c1-12-3-5-13(6-4-12)18-19-15(9-10-20-18)16-11-14(22-2)7-8-17(16)21-19/h3-8,11,18,20-21H,9-10H2,1-2H3/p+1.
What are the key properties of 6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 293.39 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 4746409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).