ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate

C23H23ClF3NO2 — CID 86611063

IUPACethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1CC[C@H]2Cc3c(C)cc(-c4ccc(C(F)(F)F)cc4Cl)cc3[C@H]2C1
InChIInChI=1S/C23H23ClF3NO2/c1-3-30-22(29)28-7-6-14-9-18-13(2)8-15(10-19(18)20(14)12-28)17-5-4-16(11-21(17)24)23(25,26)27/h4-5,8,10-11,14,20H,3,6-7,9,12H2,1-2H3/t14-,20-/m0/s1
InChIKeyDGPLLTIVPQRHLY-XOBRGWDASA-N
MW437.89 g/mol
LogP6.45
Rot. Bonds2

About ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate

ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate (PubChem CID 86611063) has the molecular formula C23H23ClF3NO2 and a molecular weight of 437.89 g/mol. Its IUPAC name is ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate
PubChem CID86611063
Molecular FormulaC23H23ClF3NO2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Nameethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1CC[C@H]2Cc3c(C)cc(-c4ccc(C(F)(F)F)cc4Cl)cc3[C@H]2C1
InChIInChI=1S/C23H23ClF3NO2/c1-3-30-22(29)28-7-6-14-9-18-13(2)8-15(10-19(18)20(14)12-28)17-5-4-16(11-21(17)24)23(25,26)27/h4-5,8,10-11,14,20H,3,6-7,9,12H2,1-2H3/t14-,20-/m0/s1
InChIKeyDGPLLTIVPQRHLY-XOBRGWDASA-N
XLogP6.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate?
The IUPAC name of ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate (CID 86611063) is ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate is CCOC(=O)N1CC[C@H]2Cc3c(C)cc(-c4ccc(C(F)(F)F)cc4Cl)cc3[C@H]2C1.
What is the InChIKey of ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate?
The InChIKey is DGPLLTIVPQRHLY-XOBRGWDASA-N. The full InChI is InChI=1S/C23H23ClF3NO2/c1-3-30-22(29)28-7-6-14-9-18-13(2)8-15(10-19(18)20(14)12-28)17-5-4-16(11-21(17)24)23(25,26)27/h4-5,8,10-11,14,20H,3,6-7,9,12H2,1-2H3/t14-,20-/m0/s1.
What are the key properties of ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate?
ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate has a molecular weight of 437.89 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,9bS)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 86611063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).