(4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

C16H21F3N2 — CID 58700315

IUPAC(4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCCCc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNC[C@@H]21
InChIInChI=1S/C16H21F3N2/c1-3-4-10-7-11-12-9-20-6-5-14(12)21(2)15(11)13(8-10)16(17,18)19/h7-8,12,14,20H,3-6,9H2,1-2H3/t12-,14-/m0/s1
InChIKeyQAGIIWIXWMYGDZ-JSGCOSHPSA-N
MW298.35 g/mol
LogP3.55
Rot. Bonds2

About (4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

(4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 58700315) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID58700315
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name(4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCCCc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNC[C@@H]21
InChIInChI=1S/C16H21F3N2/c1-3-4-10-7-11-12-9-20-6-5-14(12)21(2)15(11)13(8-10)16(17,18)19/h7-8,12,14,20H,3-6,9H2,1-2H3/t12-,14-/m0/s1
InChIKeyQAGIIWIXWMYGDZ-JSGCOSHPSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 58700315) is (4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is CCCc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNC[C@@H]21.
What is the InChIKey of (4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is QAGIIWIXWMYGDZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-3-4-10-7-11-12-9-20-6-5-14(12)21(2)15(11)13(8-10)16(17,18)19/h7-8,12,14,20H,3-6,9H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
(4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 298.35 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 58700315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).