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

C25H28INO4 — CID 71458397

IUPACdimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1-(4-methylphenyl)-2-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(c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H28INO4/c1-15-9-11-17(12-10-15)27-22(16-7-5-4-6-8-16)21(25(29)31-3)20-18(24(28)30-2)13-14-19(26)23(20)27/h4-12,18-23H,13-14H2,1-3H3/t18-,19+,20-,21-,22-,23-/m0/s1
InChIKeyGIVWONDWHDRLQZ-ZKPZVSKHSA-N
MW533.41 g/mol
LogP4.72
Rot. Bonds4

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

dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1-(4-methylphenyl)-2-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate (PubChem CID 71458397) has the molecular formula C25H28INO4 and a molecular weight of 533.41 g/mol. Its IUPAC name is dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1-(4-methylphenyl)-2-phenyl-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-(4-methylphenyl)-2-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate
PubChem CID71458397
Molecular FormulaC25H28INO4
Molecular Weight533.41 g/mol
Exact Mass533.11
IUPAC Namedimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1-(4-methylphenyl)-2-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(c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H28INO4/c1-15-9-11-17(12-10-15)27-22(16-7-5-4-6-8-16)21(25(29)31-3)20-18(24(28)30-2)13-14-19(26)23(20)27/h4-12,18-23H,13-14H2,1-3H3/t18-,19+,20-,21-,22-,23-/m0/s1
InChIKeyGIVWONDWHDRLQZ-ZKPZVSKHSA-N
XLogP4.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 54.72
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-(4-methylphenyl)-2-phenyl-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-(4-methylphenyl)-2-phenyl-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-(4-methylphenyl)-2-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate (CID 71458397) is dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1-(4-methylphenyl)-2-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)-7-iodo-1-(4-methylphenyl)-2-phenyl-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-(4-methylphenyl)-2-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(c2ccc(C)cc2)[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1-(4-methylphenyl)-2-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
The InChIKey is GIVWONDWHDRLQZ-ZKPZVSKHSA-N. The full InChI is InChI=1S/C25H28INO4/c1-15-9-11-17(12-10-15)27-22(16-7-5-4-6-8-16)21(25(29)31-3)20-18(24(28)30-2)13-14-19(26)23(20)27/h4-12,18-23H,13-14H2,1-3H3/t18-,19+,20-,21-,22-,23-/m0/s1.
What are the key properties of dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1-(4-methylphenyl)-2-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate?
dimethyl (2R,3S,3aS,4S,7R,7aR)-7-iodo-1-(4-methylphenyl)-2-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate has a molecular weight of 533.41 g/mol, XLogP of 4.72, 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-(4-methylphenyl)-2-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-3,4-dicarboxylate is sourced from PubChem (CID 71458397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).