methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C26H37IN2O3Si — CID 134834931

About methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 134834931) has the molecular formula C26H37IN2O3Si and a molecular weight of 580.58 g/mol. Its IUPAC name is methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
• PubChem CID: 134834931
• Molecular Formula: C26H37IN2O3Si
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.16
• IUPAC Name: methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
• SMILES: COC(=O)C1=CCC2N(C/C(I)=C/CO[Si](C)(C)C(C)(C)C)CC[C@@]23c2ccccc2N[C@@H]13
• InChI: InChI=1S/C26H37IN2O3Si/c1-25(2,3)33(5,6)32-16-13-18(27)17-29-15-14-26-20-9-7-8-10-21(20)28-23(26)19(24(30)31-4)11-12-22(26)29/h7-11,13,22-23,28H,12,14-17H2,1-6H3/b18-13-/t22?,23-,26+/m0/s1
• InChIKey: ZOUCGYMYQSRQII-HIYJXOIESA-N
• XLogP: 5.64
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The IUPAC name of methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (CID 134834931) is methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

What is the SMILES notation for methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The canonical SMILES for methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is COC(=O)C1=CCC2N(C/C(I)=C/CO[Si](C)(C)C(C)(C)C)CC[C@@]23c2ccccc2N[C@@H]13.

What is the InChIKey of methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The InChIKey is ZOUCGYMYQSRQII-HIYJXOIESA-N. The full InChI is InChI=1S/C26H37IN2O3Si/c1-25(2,3)33(5,6)32-16-13-18(27)17-29-15-14-26-20-9-7-8-10-21(20)28-23(26)19(24(30)31-4)11-12-22(26)29/h7-11,13,22-23,28H,12,14-17H2,1-6H3/b18-13-/t22?,23-,26+/m0/s1.

What are the key properties of methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 580.58 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 134834931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).