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

C26H30INO5 — CID 71449418

IUPACdimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)-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(c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H30INO5/c1-15-5-9-17(10-6-15)28-23(16-7-11-18(31-2)12-8-16)22(26(30)33-4)21-19(25(29)32-3)13-14-20(27)24(21)28/h5-12,19-24H,13-14H2,1-4H3/t19-,20+,21-,22-,23-,24-/m0/s1
InChIKeyPAMGFZSAGWTCPQ-ZYODCECPSA-N
MW563.43 g/mol
LogP4.73
Rot. Bonds5

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

dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate (PubChem CID 71449418) has the molecular formula C26H30INO5 and a molecular weight of 563.43 g/mol. Its IUPAC name is dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate
PubChem CID71449418
Molecular FormulaC26H30INO5
Molecular Weight563.43 g/mol
Exact Mass563.12
IUPAC Namedimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)-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(c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H30INO5/c1-15-5-9-17(10-6-15)28-23(16-7-11-18(31-2)12-8-16)22(26(30)33-4)21-19(25(29)32-3)13-14-20(27)24(21)28/h5-12,19-24H,13-14H2,1-4H3/t19-,20+,21-,22-,23-,24-/m0/s1
InChIKeyPAMGFZSAGWTCPQ-ZYODCECPSA-N
XLogP4.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2-(4-methoxyphenyl)-1-(4-methylphenyl)-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-2-(4-methoxyphenyl)-1-(4-methylphenyl)-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-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate (CID 71449418) is dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)-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-2-(4-methoxyphenyl)-1-(4-methylphenyl)-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-2-(4-methoxyphenyl)-1-(4-methylphenyl)-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(c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
The InChIKey is PAMGFZSAGWTCPQ-ZYODCECPSA-N. The full InChI is InChI=1S/C26H30INO5/c1-15-5-9-17(10-6-15)28-23(16-7-11-18(31-2)12-8-16)22(26(30)33-4)21-19(25(29)32-3)13-14-20(27)24(21)28/h5-12,19-24H,13-14H2,1-4H3/t19-,20+,21-,22-,23-,24-/m0/s1.
What are the key properties of dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate has a molecular weight of 563.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate is sourced from PubChem (CID 71449418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).