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

C26H35F3N2 — CID 143804964

IUPAC(11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCC3(C)CCCCC3)CC21
InChIInChI=1S/C26H35F3N2/c1-17-21-16-31(13-11-25(2)9-4-3-5-10-25)12-8-18(21)14-23-24(17)20-15-19(26(27,28)29)6-7-22(20)30-23/h6-7,15,17-18,21,30H,3-5,8-14,16H2,1-2H3/t17-,18?,21?/m1/s1
InChIKeyOHDRQQGIANHXRM-MPQSDHOMSA-N
MW432.57 g/mol
LogP7.14
Rot. Bonds3

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

(11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (PubChem CID 143804964) has the molecular formula C26H35F3N2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name(11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
PubChem CID143804964
Molecular FormulaC26H35F3N2
Molecular Weight432.57 g/mol
Exact Mass432.28
IUPAC Name(11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCC3(C)CCCCC3)CC21
InChIInChI=1S/C26H35F3N2/c1-17-21-16-31(13-11-25(2)9-4-3-5-10-25)12-8-18(21)14-23-24(17)20-15-19(26(27,28)29)6-7-22(20)30-23/h6-7,15,17-18,21,30H,3-5,8-14,16H2,1-2H3/t17-,18?,21?/m1/s1
InChIKeyOHDRQQGIANHXRM-MPQSDHOMSA-N
XLogP7.14
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The IUPAC name of (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) is (11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.
What is the SMILES notation for (11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The canonical SMILES for (11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCC3(C)CCCCC3)CC21.
What is the InChIKey of (11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The InChIKey is OHDRQQGIANHXRM-MPQSDHOMSA-N. The full InChI is InChI=1S/C26H35F3N2/c1-17-21-16-31(13-11-25(2)9-4-3-5-10-25)12-8-18(21)14-23-24(17)20-15-19(26(27,28)29)6-7-22(20)30-23/h6-7,15,17-18,21,30H,3-5,8-14,16H2,1-2H3/t17-,18?,21?/m1/s1.
What are the key properties of (11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
(11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole has a molecular weight of 432.57 g/mol, XLogP of 7.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-methyl-2-[2-(1-methylcyclohexyl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 143804964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).