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

C23H24N4S — CID 45218790

IUPAC2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCSc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)cc1
InChIInChI=1S/C23H24N4S/c1-26-14-16(13-24-26)15-27-12-11-20-19-5-3-4-6-21(19)25-22(20)23(27)17-7-9-18(28-2)10-8-17/h3-10,13-14,23,25H,11-12,15H2,1-2H3
InChIKeyXPTKEXDXFMFORE-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.77
Rot. Bonds4

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

2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45218790) has the molecular formula C23H24N4S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID45218790
Molecular FormulaC23H24N4S
Molecular Weight388.54 g/mol
Exact Mass388.17
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCSc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)cc1
InChIInChI=1S/C23H24N4S/c1-26-14-16(13-24-26)15-27-12-11-20-19-5-3-4-6-21(19)25-22(20)23(27)17-7-9-18(28-2)10-8-17/h3-10,13-14,23,25H,11-12,15H2,1-2H3
InChIKeyXPTKEXDXFMFORE-UHFFFAOYSA-N
XLogP4.77
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.77
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

1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45207454
(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42360991
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950
N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45175209
1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45238955
(1R)-1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42299325
1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45219038
1-(2-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45196795
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328306
(1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870624
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
[5-[[1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45223486

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45218790) is 2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CSc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)cc1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is XPTKEXDXFMFORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4S/c1-26-14-16(13-24-26)15-27-12-11-20-19-5-3-4-6-21(19)25-22(20)23(27)17-7-9-18(28-2)10-8-17/h3-10,13-14,23,25H,11-12,15H2,1-2H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 388.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45218790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).