1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone

C13H13F3N2O — CID 125219115

IUPAC1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1c2ccccc2[C@@H]2CNCC[C@@H]21)C(F)(F)F
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)12(19)18-10-4-2-1-3-8(10)9-7-17-6-5-11(9)18/h1-4,9,11,17H,5-7H2/t9-,11-/m0/s1
InChIKeyPAOAEPNVXSTZBN-ONGXEEELSA-N
MW270.25 g/mol
LogP2.04
Rot. Bonds

About 1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone

1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 125219115) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone
PubChem CID125219115
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1c2ccccc2[C@@H]2CNCC[C@@H]21)C(F)(F)F
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)12(19)18-10-4-2-1-3-8(10)9-7-17-6-5-11(9)18/h1-4,9,11,17H,5-7H2/t9-,11-/m0/s1
InChIKeyPAOAEPNVXSTZBN-ONGXEEELSA-N
XLogP2.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

2-oxo-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 4019048
3H-Pyrido[3,4-b]indol-3-one, 2,9-dihydro-
CID 14146438
N-[(1-ethyl-3,4-dihydro-2H-quinolin-3-yl)methyl]acetamide
CID 137636079
trans-8-Fluoro-5-(p-fluorophenyl)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 13014387
N-((4R,10aR)-4-Methyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indol-7-yl)-acetamide
CID 20824949
1-(6-methyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 71471946
1-(6-fluoro-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 71471950
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-propan-2-yl-2,3-dihydroindol-1-yl)ethanone
CID 71471953
2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 71472011
N-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)acetamide
CID 130400672
1-[5-[2-(Piperidin-4-ylmethylamino)cyclopropyl]-2,3-dihydroindol-1-yl]pentan-1-one
CID 132240690
1-[5-[2-(Piperidin-4-ylmethylamino)cyclopropyl]-2,3-dihydroindol-1-yl]butan-1-one
CID 132240698

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone (CID 125219115) is 1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone is O=C(N1c2ccccc2[C@@H]2CNCC[C@@H]21)C(F)(F)F.
What is the InChIKey of 1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is PAOAEPNVXSTZBN-ONGXEEELSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)12(19)18-10-4-2-1-3-8(10)9-7-17-6-5-11(9)18/h1-4,9,11,17H,5-7H2/t9-,11-/m0/s1.
What are the key properties of 1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone?
1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 270.25 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 125219115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).