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

C20H21F3N2 — CID 21056683

IUPAC(4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCN1c2c(cc(Cc3ccccc3)cc2C(F)(F)F)[C@H]2CNCC[C@H]21
InChIInChI=1S/C20H21F3N2/c1-25-18-7-8-24-12-16(18)15-10-14(9-13-5-3-2-4-6-13)11-17(19(15)25)20(21,22)23/h2-6,10-11,16,18,24H,7-9,12H2,1H3/t16-,18-/m1/s1
InChIKeyKJWQVNQPZZGDSB-SJLPKXTDSA-N
MW346.40 g/mol
LogP4.19
Rot. Bonds2

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

(4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 21056683) has the molecular formula C20H21F3N2 and a molecular weight of 346.40 g/mol. Its IUPAC name is (4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID21056683
Molecular FormulaC20H21F3N2
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCN1c2c(cc(Cc3ccccc3)cc2C(F)(F)F)[C@H]2CNCC[C@H]21
InChIInChI=1S/C20H21F3N2/c1-25-18-7-8-24-12-16(18)15-10-14(9-13-5-3-2-4-6-13)11-17(19(15)25)20(21,22)23/h2-6,10-11,16,18,24H,7-9,12H2,1H3/t16-,18-/m1/s1
InChIKeyKJWQVNQPZZGDSB-SJLPKXTDSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 21056683) is (4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is CN1c2c(cc(Cc3ccccc3)cc2C(F)(F)F)[C@H]2CNCC[C@H]21.
What is the InChIKey of (4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is KJWQVNQPZZGDSB-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H21F3N2/c1-25-18-7-8-24-12-16(18)15-10-14(9-13-5-3-2-4-6-13)11-17(19(15)25)20(21,22)23/h2-6,10-11,16,18,24H,7-9,12H2,1H3/t16-,18-/m1/s1.
What are the key properties of (4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
(4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 346.40 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 21056683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).