methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C35H40N2O5S — CID 10995600

About methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 10995600) has the molecular formula C35H40N2O5S and a molecular weight of 600.78 g/mol. Its IUPAC name is methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
• PubChem CID: 10995600
• Molecular Formula: C35H40N2O5S
• Molecular Weight: 600.78 g/mol
• Exact Mass: 600.27
• IUPAC Name: methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
• SMILES: COC(=O)C1=C2Nc3ccccc3[C@]23CCN(Cc2ccccc2)[C@@H]3[C@@H](CCCCCOS(=O)(=O)c2ccc(C)cc2)C1
• InChI: InChI=1S/C35H40N2O5S/c1-25-16-18-28(19-17-25)43(39,40)42-22-10-4-7-13-27-23-29(34(38)41-2)32-35(30-14-8-9-15-31(30)36-32)20-21-37(33(27)35)24-26-11-5-3-6-12-26/h3,5-6,8-9,11-12,14-19,27,33,36H,4,7,10,13,20-24H2,1-2H3/t27-,33+,35+/m0/s1
• InChIKey: IQPJZPZLBYCABI-NKPPDARJSA-N
• XLogP: 6.35
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The IUPAC name of methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (CID 10995600) is methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

What is the SMILES notation for methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The canonical SMILES for methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@]23CCN(Cc2ccccc2)[C@@H]3[C@@H](CCCCCOS(=O)(=O)c2ccc(C)cc2)C1.

What is the InChIKey of methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The InChIKey is IQPJZPZLBYCABI-NKPPDARJSA-N. The full InChI is InChI=1S/C35H40N2O5S/c1-25-16-18-28(19-17-25)43(39,40)42-22-10-4-7-13-27-23-29(34(38)41-2)32-35(30-14-8-9-15-31(30)36-32)20-21-37(33(27)35)24-26-11-5-3-6-12-26/h3,5-6,8-9,11-12,14-19,27,33,36H,4,7,10,13,20-24H2,1-2H3/t27-,33+,35+/m0/s1.

What are the key properties of methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 600.78 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,4S,11bS)-3-benzyl-4-[5-(4-methylphenyl)sulfonyloxypentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 10995600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).