ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate

C25H20F3NO2 — CID 138982578

IUPACethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)c(Cc2ccccc2)n2ccccc12
InChIInChI=1S/C25H20F3NO2/c1-2-31-24(30)23-20-10-6-7-15-29(20)21(16-17-8-4-3-5-9-17)22(23)18-11-13-19(14-12-18)25(26,27)28/h3-15H,2,16H2,1H3
InChIKeyCUSRGBWSVKZSDP-UHFFFAOYSA-N
MW423.43 g/mol
LogP6.39
Rot. Bonds5

About ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate

ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate (PubChem CID 138982578) has the molecular formula C25H20F3NO2 and a molecular weight of 423.43 g/mol. Its IUPAC name is ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate
PubChem CID138982578
Molecular FormulaC25H20F3NO2
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Nameethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)c(Cc2ccccc2)n2ccccc12
InChIInChI=1S/C25H20F3NO2/c1-2-31-24(30)23-20-10-6-7-15-29(20)21(16-17-8-4-3-5-9-17)22(23)18-11-13-19(14-12-18)25(26,27)28/h3-15H,2,16H2,1H3
InChIKeyCUSRGBWSVKZSDP-UHFFFAOYSA-N
XLogP6.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

SB 203186
CID 3272300
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
methyl 1-methoxy-1H-indole-3-carboxylate
CID 10465540
6,11-Dioxo-12-naphtho[2,3-b]indolizinecarboxylic acid ethyl ester
CID 273769
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-6-carboxylate
CID 11632670
2-(Dimethylamino)ethyl 3-(methoxycarbamoyl)pyrido[1,2-a]indole-10-carboxylate
CID 56589666
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
Methyl 3-acetyl-1-indolizinecarboxylate
CID 821569
Florifenine
CID 216222
Ethyl 2-(3-aminophenyl)indolizine-1-carboxylate
CID 1481502

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate (CID 138982578) is ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate is CCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)c(Cc2ccccc2)n2ccccc12.
What is the InChIKey of ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate?
The InChIKey is CUSRGBWSVKZSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO2/c1-2-31-24(30)23-20-10-6-7-15-29(20)21(16-17-8-4-3-5-9-17)22(23)18-11-13-19(14-12-18)25(26,27)28/h3-15H,2,16H2,1H3.
What are the key properties of ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate?
ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-[4-(trifluoromethyl)phenyl]indolizine-1-carboxylate is sourced from PubChem (CID 138982578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).