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

C17H23F3N2O — CID 58700368

IUPAC(4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCCCCOc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNC[C@@H]21
InChIInChI=1S/C17H23F3N2O/c1-3-4-7-23-11-8-12-13-10-21-6-5-15(13)22(2)16(12)14(9-11)17(18,19)20/h8-9,13,15,21H,3-7,10H2,1-2H3/t13-,15-/m0/s1
InChIKeyJTIUDJBZMSZLAJ-ZFWWWQNUSA-N
MW328.38 g/mol
LogP3.78
Rot. Bonds4

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

(4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 58700368) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is (4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID58700368
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name(4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCCCCOc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNC[C@@H]21
InChIInChI=1S/C17H23F3N2O/c1-3-4-7-23-11-8-12-13-10-21-6-5-15(13)22(2)16(12)14(9-11)17(18,19)20/h8-9,13,15,21H,3-7,10H2,1-2H3/t13-,15-/m0/s1
InChIKeyJTIUDJBZMSZLAJ-ZFWWWQNUSA-N
XLogP3.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 58700368) is (4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is CCCCOc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNC[C@@H]21.
What is the InChIKey of (4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is JTIUDJBZMSZLAJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-3-4-7-23-11-8-12-13-10-21-6-5-15(13)22(2)16(12)14(9-11)17(18,19)20/h8-9,13,15,21H,3-7,10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
(4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 328.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 58700368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).