[3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C27H24F2N2O3S — CID 44758871

IUPAC[3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(OC)c(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(SC(F)F)c2)c1
InChIInChI=1S/C27H24F2N2O3S/c1-33-17-10-11-23(34-2)21(15-17)25-24-20(19-8-3-4-9-22(19)30-24)12-13-31(25)26(32)16-6-5-7-18(14-16)35-27(28)29/h3-11,14-15,25,27,30H,12-13H2,1-2H3
InChIKeyABLXTGFPCAJDQQ-UHFFFAOYSA-N
MW494.56 g/mol
LogP6.29
Rot. Bonds6

About [3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

[3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 44758871) has the molecular formula C27H24F2N2O3S and a molecular weight of 494.56 g/mol. Its IUPAC name is [3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID44758871
Molecular FormulaC27H24F2N2O3S
Molecular Weight494.56 g/mol
Exact Mass494.15
IUPAC Name[3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(OC)c(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(SC(F)F)c2)c1
InChIInChI=1S/C27H24F2N2O3S/c1-33-17-10-11-23(34-2)21(15-17)25-24-20(19-8-3-4-9-22(19)30-24)12-13-31(25)26(32)16-6-5-7-18(14-16)35-27(28)29/h3-11,14-15,25,27,30H,12-13H2,1-2H3
InChIKeyABLXTGFPCAJDQQ-UHFFFAOYSA-N
XLogP6.29
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 56.29
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-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 44758795
(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92820069
(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
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45232480
(3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1270683
2-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 44761897
[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 42460613
furan-3-yl-[(1R)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 42094580
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759017

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of [3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 44758871) is [3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for [3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for [3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc(OC)c(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(SC(F)F)c2)c1.
What is the InChIKey of [3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is ABLXTGFPCAJDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3S/c1-33-17-10-11-23(34-2)21(15-17)25-24-20(19-8-3-4-9-22(19)30-24)12-13-31(25)26(32)16-6-5-7-18(14-16)35-27(28)29/h3-11,14-15,25,27,30H,12-13H2,1-2H3.
What are the key properties of [3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
[3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 494.56 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 44758871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).