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

C17H21F3N2O — CID 58700358

IUPAC(4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCN1c2c(cc(OCC3CC3)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C17H21F3N2O/c1-22-15-4-5-21-8-13(15)12-6-11(23-9-10-2-3-10)7-14(16(12)22)17(18,19)20/h6-7,10,13,15,21H,2-5,8-9H2,1H3/t13-,15-/m0/s1
InChIKeyYBIBPSIPZHYYKC-ZFWWWQNUSA-N
MW326.36 g/mol
LogP3.39
Rot. Bonds3

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

(4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 58700358) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is (4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID58700358
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name(4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCN1c2c(cc(OCC3CC3)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C17H21F3N2O/c1-22-15-4-5-21-8-13(15)12-6-11(23-9-10-2-3-10)7-14(16(12)22)17(18,19)20/h6-7,10,13,15,21H,2-5,8-9H2,1H3/t13-,15-/m0/s1
InChIKeyYBIBPSIPZHYYKC-ZFWWWQNUSA-N
XLogP3.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.39
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 (4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 58700358) is (4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is CN1c2c(cc(OCC3CC3)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21.
What is the InChIKey of (4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is YBIBPSIPZHYYKC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H21F3N2O/c1-22-15-4-5-21-8-13(15)12-6-11(23-9-10-2-3-10)7-14(16(12)22)17(18,19)20/h6-7,10,13,15,21H,2-5,8-9H2,1H3/t13-,15-/m0/s1.
What are the key properties of (4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
(4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 326.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 58700358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).