1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C20H18F3N3OS — CID 71890253

IUPAC1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCC1c2[nH]c3ccccc3c2CCN1C(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H18F3N3OS/c1-12-19-15(14-4-2-3-5-16(14)25-19)8-9-26(12)18(27)11-28-17-7-6-13(10-24-17)20(21,22)23/h2-7,10,12,25H,8-9,11H2,1H3
InChIKeyMPEKHWYVEBLGEP-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.82
Rot. Bonds3

About 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 71890253) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID71890253
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCC1c2[nH]c3ccccc3c2CCN1C(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H18F3N3OS/c1-12-19-15(14-4-2-3-5-16(14)25-19)8-9-26(12)18(27)11-28-17-7-6-13(10-24-17)20(21,22)23/h2-7,10,12,25H,8-9,11H2,1H3
InChIKeyMPEKHWYVEBLGEP-UHFFFAOYSA-N
XLogP4.82
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 94625293
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 52511257
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 17399578
(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 94825109
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 16722608
1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 46968468
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
[(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea
CID 94639268
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 71890253) is 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is CC1c2[nH]c3ccccc3c2CCN1C(=O)CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is MPEKHWYVEBLGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-12-19-15(14-4-2-3-5-16(14)25-19)8-9-26(12)18(27)11-28-17-7-6-13(10-24-17)20(21,22)23/h2-7,10,12,25H,8-9,11H2,1H3.
What are the key properties of 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 405.45 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 71890253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).