1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H26N4O — CID 45207454

IUPAC1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)cc1C
InChIInChI=1S/C24H26N4O/c1-16-12-18(8-9-22(16)29-3)24-23-20(19-6-4-5-7-21(19)26-23)10-11-28(24)15-17-13-25-27(2)14-17/h4-9,12-14,24,26H,10-11,15H2,1-3H3
InChIKeyAJMOWAQFUMATME-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.37
Rot. Bonds4

About 1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45207454) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID45207454
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)cc1C
InChIInChI=1S/C24H26N4O/c1-16-12-18(8-9-22(16)29-3)24-23-20(19-6-4-5-7-21(19)26-23)10-11-28(24)15-17-13-25-27(2)14-17/h4-9,12-14,24,26H,10-11,15H2,1-3H3
InChIKeyAJMOWAQFUMATME-UHFFFAOYSA-N
XLogP4.37
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45218790
2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45227369
[5-[[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45242680
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10451427
1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one
CID 42121851
(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42360991
N-[4-[[1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45192807
(1R)-1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42299325
1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45238955
(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25298584
1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45211007
1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45226044

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45207454) is 1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is AJMOWAQFUMATME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-16-12-18(8-9-22(16)29-3)24-23-20(19-6-4-5-7-21(19)26-23)10-11-28(24)15-17-13-25-27(2)14-17/h4-9,12-14,24,26H,10-11,15H2,1-3H3.
What are the key properties of 1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 386.50 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45207454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).