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

C23H29F3N2O2 — CID 162579733

IUPAC4-[(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
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCC(C)(C)C(=O)O)C[C@@H]21
InChIInChI=1S/C23H29F3N2O2/c1-13-17-12-28(9-7-22(2,3)21(29)30)8-6-14(17)10-19-20(13)16-11-15(23(24,25)26)4-5-18(16)27-19/h4-5,11,13-14,17,27H,6-10,12H2,1-3H3,(H,29,30)/t13-,14?,17-/m1/s1
InChIKeyTVPJLXXMAYLKOC-SNVMCYLTSA-N
MW422.49 g/mol
LogP5.29
Rot. Bonds4

About 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

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 (PubChem CID 162579733) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID162579733
Molecular FormulaC23H29F3N2O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name4-[(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
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCC(C)(C)C(=O)O)C[C@@H]21
InChIInChI=1S/C23H29F3N2O2/c1-13-17-12-28(9-7-22(2,3)21(29)30)8-6-14(17)10-19-20(13)16-11-15(23(24,25)26)4-5-18(16)27-19/h4-5,11,13-14,17,27H,6-10,12H2,1-3H3,(H,29,30)/t13-,14?,17-/m1/s1
InChIKeyTVPJLXXMAYLKOC-SNVMCYLTSA-N
XLogP5.29
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCC(C)(C)C(=O)O)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is TVPJLXXMAYLKOC-SNVMCYLTSA-N. The full InChI is InChI=1S/C23H29F3N2O2/c1-13-17-12-28(9-7-22(2,3)21(29)30)8-6-14(17)10-19-20(13)16-11-15(23(24,25)26)4-5-18(16)27-19/h4-5,11,13-14,17,27H,6-10,12H2,1-3H3,(H,29,30)/t13-,14?,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 422.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162579733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).