11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole

C23H29F3N2O — CID 57403783

IUPAC11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CC3CCCCO3)CC21
InChIInChI=1S/C23H29F3N2O/c1-14-19-13-28(12-17-4-2-3-9-29-17)8-7-15(19)10-21-22(14)18-11-16(23(24,25)26)5-6-20(18)27-21/h5-6,11,14-15,17,19,27H,2-4,7-10,12-13H2,1H3
InChIKeyRWRVBLQXKOJFGU-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.35
Rot. Bonds2

About 11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole

11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (PubChem CID 57403783) has the molecular formula C23H29F3N2O and a molecular weight of 406.49 g/mol. Its IUPAC name is 11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
PubChem CID57403783
Molecular FormulaC23H29F3N2O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CC3CCCCO3)CC21
InChIInChI=1S/C23H29F3N2O/c1-14-19-13-28(12-17-4-2-3-9-29-17)8-7-15(19)10-21-22(14)18-11-16(23(24,25)26)5-6-20(18)27-21/h5-6,11,14-15,17,19,27H,2-4,7-10,12-13H2,1H3
InChIKeyRWRVBLQXKOJFGU-UHFFFAOYSA-N
XLogP5.35
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11561126
CID 11561126
CID 57393332
CID 57393332
CID 166629192
CID 166629192
CID 663297
CID 663297
CID 9934161
CID 9934161
CID 10202381
CID 10202381
CID 10274635
CID 10274635
CID 709293
CID 709293
CID 23532172
CID 23532172
CID 23532179
CID 23532179
CID 23532181
CID 23532181
CID 44352359
CID 44352359

Frequently Asked Questions

What is the IUPAC name of 11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The IUPAC name of 11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (CID 57403783) is 11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.
What is the SMILES notation for 11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The canonical SMILES for 11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is CC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CC3CCCCO3)CC21.
What is the InChIKey of 11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The InChIKey is RWRVBLQXKOJFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O/c1-14-19-13-28(12-17-4-2-3-9-29-17)8-7-15(19)10-21-22(14)18-11-16(23(24,25)26)5-6-20(18)27-21/h5-6,11,14-15,17,19,27H,2-4,7-10,12-13H2,1H3.
What are the key properties of 11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole has a molecular weight of 406.49 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-2-(oxan-2-ylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 57403783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).