methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

C24H29F3N2O6S — CID 24981432

IUPACmethyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O4S.C2HF3O2/c1-4-23-19(25)16-17(20(23)26)22(21(27)28-3)12-6-7-13-24(22)18(16)14-8-10-15(11-9-14)29-5-2;3-2(4,5)1(6)7/h8-11,16-18H,4-7,12-13H2,1-3H3;(H,6,7)/t16-,17-,18-,22+;/m1./s1
InChIKeyJDFJMQLKFYEYBW-XFOTYNNFSA-N
MW530.57 g/mol
LogP3.51
Rot. Bonds5

About methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24981432) has the molecular formula C24H29F3N2O6S and a molecular weight of 530.57 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981432
Molecular FormulaC24H29F3N2O6S
Molecular Weight530.57 g/mol
Exact Mass530.17
IUPAC Namemethyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O4S.C2HF3O2/c1-4-23-19(25)16-17(20(23)26)22(21(27)28-3)12-6-7-13-24(22)18(16)14-8-10-15(11-9-14)29-5-2;3-2(4,5)1(6)7/h8-11,16-18H,4-7,12-13H2,1-3H3;(H,6,7)/t16-,17-,18-,22+;/m1./s1
InChIKeyJDFJMQLKFYEYBW-XFOTYNNFSA-N
XLogP3.51
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981432) is methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid is CCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is JDFJMQLKFYEYBW-XFOTYNNFSA-N. The full InChI is InChI=1S/C22H28N2O4S.C2HF3O2/c1-4-23-19(25)16-17(20(23)26)22(21(27)28-3)12-6-7-13-24(22)18(16)14-8-10-15(11-9-14)29-5-2;3-2(4,5)1(6)7/h8-11,16-18H,4-7,12-13H2,1-3H3;(H,6,7)/t16-,17-,18-,22+;/m1./s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 530.57 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24981432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).