4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid

C24H29F3N2O3 — CID 142896685

IUPAC4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CCN2CCC3Cc4[nH]c5ccc(C(F)(F)F)cc5c4CC3C2)CCOCC1
InChIInChI=1S/C24H29F3N2O3/c25-24(26,27)17-1-2-20-19(13-17)18-11-16-14-29(7-3-15(16)12-21(18)28-20)8-4-23(22(30)31)5-9-32-10-6-23/h1-2,13,15-16,28H,3-12,14H2,(H,30,31)
InChIKeyVDVIBVBMYZZBOV-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.49
Rot. Bonds4

About 4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid

4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid (PubChem CID 142896685) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid
PubChem CID142896685
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CCN2CCC3Cc4[nH]c5ccc(C(F)(F)F)cc5c4CC3C2)CCOCC1
InChIInChI=1S/C24H29F3N2O3/c25-24(26,27)17-1-2-20-19(13-17)18-11-16-14-29(7-3-15(16)12-21(18)28-20)8-4-23(22(30)31)5-9-32-10-6-23/h1-2,13,15-16,28H,3-12,14H2,(H,30,31)
InChIKeyVDVIBVBMYZZBOV-UHFFFAOYSA-N
XLogP4.49
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone
CID 142896717
5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone;ethane
CID 142896716
3-[3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one
CID 71031433
N,N-dimethyl-3-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propan-1-amine
CID 142184344
1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 162538814
ethyl (E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enoate
CID 58928645
(4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
CID 90706592
(4aR,11R,11aS)-11-methyl-2-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
CID 58928583
4-[(11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-2,2-dimethylbutanoic acid
CID 162579733
(11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
CID 143804964
3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine
CID 91189229
(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine
CID 58928614

Frequently Asked Questions

What is the IUPAC name of 4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid (CID 142896685) is 4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid is O=C(O)C1(CCN2CCC3Cc4[nH]c5ccc(C(F)(F)F)cc5c4CC3C2)CCOCC1.
What is the InChIKey of 4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid?
The InChIKey is VDVIBVBMYZZBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3/c25-24(26,27)17-1-2-20-19(13-17)18-11-16-14-29(7-3-15(16)12-21(18)28-20)8-4-23(22(30)31)5-9-32-10-6-23/h1-2,13,15-16,28H,3-12,14H2,(H,30,31).
What are the key properties of 4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid?
4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid has a molecular weight of 450.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxane-4-carboxylic acid is sourced from PubChem (CID 142896685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).