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

C20H18F3N3OS — CID 94625293

IUPAC1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESC[C@@H]1c2[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/t12-/m1/s1
InChIKeyMPEKHWYVEBLGEP-GFCCVEGCSA-N
MW405.45 g/mol
LogP4.82
Rot. Bonds3

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

1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 94625293) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID94625293
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESC[C@@H]1c2[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/t12-/m1/s1
InChIKeyMPEKHWYVEBLGEP-GFCCVEGCSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-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-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 94625293) is 1-[(1R)-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-[(1R)-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-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is MPEKHWYVEBLGEP-GFCCVEGCSA-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/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-[(1R)-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-[(1R)-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 94625293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).