dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate

C24H25ClINO4 — CID 71460236

IUPACdimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@H]([C@H](I)CC[C@@H]2C(=O)OC)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClINO4/c1-30-23(28)17-12-13-18(26)22-19(17)20(24(29)31-2)21(14-8-10-15(25)11-9-14)27(22)16-6-4-3-5-7-16/h3-11,17-22H,12-13H2,1-2H3/t17-,18+,19-,20-,21-,22-/m0/s1
InChIKeyFXYJOJQYZIWFDB-WVYKEMLSSA-N
MW553.82 g/mol
LogP5.06
Rot. Bonds4

About dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate

dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate (PubChem CID 71460236) has the molecular formula C24H25ClINO4 and a molecular weight of 553.82 g/mol. Its IUPAC name is dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate
PubChem CID71460236
Molecular FormulaC24H25ClINO4
Molecular Weight553.82 g/mol
Exact Mass553.05
IUPAC Namedimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@H]([C@H](I)CC[C@@H]2C(=O)OC)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClINO4/c1-30-23(28)17-12-13-18(26)22-19(17)20(24(29)31-2)21(14-8-10-15(25)11-9-14)27(22)16-6-4-3-5-7-16/h3-11,17-22H,12-13H2,1-2H3/t17-,18+,19-,20-,21-,22-/m0/s1
InChIKeyFXYJOJQYZIWFDB-WVYKEMLSSA-N
XLogP5.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.82
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate 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 dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate (CID 71460236) is dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate is COC(=O)[C@H]1[C@H]2[C@H]([C@H](I)CC[C@@H]2C(=O)OC)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
The InChIKey is FXYJOJQYZIWFDB-WVYKEMLSSA-N. The full InChI is InChI=1S/C24H25ClINO4/c1-30-23(28)17-12-13-18(26)22-19(17)20(24(29)31-2)21(14-8-10-15(25)11-9-14)27(22)16-6-4-3-5-7-16/h3-11,17-22H,12-13H2,1-2H3/t17-,18+,19-,20-,21-,22-/m0/s1.
What are the key properties of dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate has a molecular weight of 553.82 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,3aS,4S,7R,7aR)-2-(4-chlorophenyl)-7-iodo-1-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate is sourced from PubChem (CID 71460236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).