methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C37H42N2O5 — CID 10940969

About methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 10940969) has the molecular formula C37H42N2O5 and a molecular weight of 594.75 g/mol. Its IUPAC name is methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
• PubChem CID: 10940969
• Molecular Formula: C37H42N2O5
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.31
• IUPAC Name: methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-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](C[C@H](CCOCc2ccccc2)C2OCCO2)C1
• InChI: InChI=1S/C37H42N2O5/c1-41-35(40)30-23-29(22-28(36-43-20-21-44-36)16-19-42-25-27-12-6-3-7-13-27)34-37(31-14-8-9-15-32(31)38-33(30)37)17-18-39(34)24-26-10-4-2-5-11-26/h2-15,28-29,34,36,38H,16-25H2,1H3/t28-,29+,34-,37-/m0/s1
• InChIKey: FFNLOPPBXWYXII-DKBHAKJRSA-N
• XLogP: 6.06
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The IUPAC name of methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (CID 10940969) is methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

What is the SMILES notation for methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The canonical SMILES for methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-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](C[C@H](CCOCc2ccccc2)C2OCCO2)C1.

What is the InChIKey of methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The InChIKey is FFNLOPPBXWYXII-DKBHAKJRSA-N. The full InChI is InChI=1S/C37H42N2O5/c1-41-35(40)30-23-29(22-28(36-43-20-21-44-36)16-19-42-25-27-12-6-3-7-13-27)34-37(31-14-8-9-15-32(31)38-33(30)37)17-18-39(34)24-26-10-4-2-5-11-26/h2-15,28-29,34,36,38H,16-25H2,1H3/t28-,29+,34-,37-/m0/s1.

What are the key properties of methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 594.75 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,4R,11bR)-3-benzyl-4-[(2R)-2-(1,3-dioxolan-2-yl)-4-phenylmethoxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 10940969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).