(4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

C19H27F3N2O — CID 21056677

IUPAC(4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCN1c2c(cc(OCCC(C)(C)C)cc2C(F)(F)F)[C@H]2CNCC[C@H]21
InChIInChI=1S/C19H27F3N2O/c1-18(2,3)6-8-25-12-9-13-14-11-23-7-5-16(14)24(4)17(13)15(10-12)19(20,21)22/h9-10,14,16,23H,5-8,11H2,1-4H3/t14-,16-/m1/s1
InChIKeyIIRRQZZRBQSPOC-GDBMZVCRSA-N
MW356.43 g/mol
LogP4.42
Rot. Bonds3

About (4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

(4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 21056677) has the molecular formula C19H27F3N2O and a molecular weight of 356.43 g/mol. Its IUPAC name is (4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID21056677
Molecular FormulaC19H27F3N2O
Molecular Weight356.43 g/mol
Exact Mass356.21
IUPAC Name(4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCN1c2c(cc(OCCC(C)(C)C)cc2C(F)(F)F)[C@H]2CNCC[C@H]21
InChIInChI=1S/C19H27F3N2O/c1-18(2,3)6-8-25-12-9-13-14-11-23-7-5-16(14)24(4)17(13)15(10-12)19(20,21)22/h9-10,14,16,23H,5-8,11H2,1-4H3/t14-,16-/m1/s1
InChIKeyIIRRQZZRBQSPOC-GDBMZVCRSA-N
XLogP4.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 21056677) is (4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is CN1c2c(cc(OCCC(C)(C)C)cc2C(F)(F)F)[C@H]2CNCC[C@H]21.
What is the InChIKey of (4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is IIRRQZZRBQSPOC-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H27F3N2O/c1-18(2,3)6-8-25-12-9-13-14-11-23-7-5-16(14)24(4)17(13)15(10-12)19(20,21)22/h9-10,14,16,23H,5-8,11H2,1-4H3/t14-,16-/m1/s1.
What are the key properties of (4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
(4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 356.43 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 21056677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).