[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

C25H22N2OS — CID 46359950

IUPAC[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N2OS/c1-29-19-13-11-17(12-14-19)24-23-21(20-9-5-6-10-22(20)26-23)15-16-27(24)25(28)18-7-3-2-4-8-18/h2-14,24,26H,15-16H2,1H3
InChIKeyRHJDVJGSJAGWMO-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.68
Rot. Bonds3

About [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (PubChem CID 46359950) has the molecular formula C25H22N2OS and a molecular weight of 398.53 g/mol. Its IUPAC name is [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
PubChem CID46359950
Molecular FormulaC25H22N2OS
Molecular Weight398.53 g/mol
Exact Mass398.15
IUPAC Name[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N2OS/c1-29-19-13-11-17(12-14-19)24-23-21(20-9-5-6-10-22(20)26-23)15-16-27(24)25(28)18-7-3-2-4-8-18/h2-14,24,26H,15-16H2,1H3
InChIKeyRHJDVJGSJAGWMO-UHFFFAOYSA-N
XLogP5.68
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
(3,4-dimethoxyphenyl)-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92730448
(3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92730449
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 23990795
[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 1219156
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359
4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile
CID 25217360
[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The IUPAC name of [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (CID 46359950) is [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The canonical SMILES for [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is CSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The InChIKey is RHJDVJGSJAGWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2OS/c1-29-19-13-11-17(12-14-19)24-23-21(20-9-5-6-10-22(20)26-23)15-16-27(24)25(28)18-7-3-2-4-8-18/h2-14,24,26H,15-16H2,1H3.
What are the key properties of [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone has a molecular weight of 398.53 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is sourced from PubChem (CID 46359950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).