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

C24H26INO4 — CID 71449417

IUPACdimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-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]1c1ccccc1
InChIInChI=1S/C24H26INO4/c1-29-23(27)17-13-14-18(25)22-19(17)20(24(28)30-2)21(15-9-5-3-6-10-15)26(22)16-11-7-4-8-12-16/h3-12,17-22H,13-14H2,1-2H3/t17-,18+,19-,20-,21-,22-/m0/s1
InChIKeyNXTARDNAFMQCIH-WVYKEMLSSA-N
MW519.38 g/mol
LogP4.41
Rot. Bonds4

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

dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate (PubChem CID 71449417) has the molecular formula C24H26INO4 and a molecular weight of 519.38 g/mol. Its IUPAC name is dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate
PubChem CID71449417
Molecular FormulaC24H26INO4
Molecular Weight519.38 g/mol
Exact Mass519.09
IUPAC Namedimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-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]1c1ccccc1
InChIInChI=1S/C24H26INO4/c1-29-23(27)17-13-14-18(25)22-19(17)20(24(28)30-2)21(15-9-5-3-6-10-15)26(22)16-11-7-4-8-12-16/h3-12,17-22H,13-14H2,1-2H3/t17-,18+,19-,20-,21-,22-/m0/s1
InChIKeyNXTARDNAFMQCIH-WVYKEMLSSA-N
XLogP4.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.38
LogP ≤ 54.41
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)-7-iodo-1,2-diphenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate (CID 71449417) is dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-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)-7-iodo-1,2-diphenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-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]1c1ccccc1.
What is the InChIKey of dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
The InChIKey is NXTARDNAFMQCIH-WVYKEMLSSA-N. The full InChI is InChI=1S/C24H26INO4/c1-29-23(27)17-13-14-18(25)22-19(17)20(24(28)30-2)21(15-9-5-3-6-10-15)26(22)16-11-7-4-8-12-16/h3-12,17-22H,13-14H2,1-2H3/t17-,18+,19-,20-,21-,22-/m0/s1.
What are the key properties of dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1,2-diphenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate has a molecular weight of 519.38 g/mol, XLogP of 4.41, 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)-7-iodo-1,2-diphenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate is sourced from PubChem (CID 71449417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).