tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate

C32H34IN5O6S — CID 46192927

About tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate

tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate (PubChem CID 46192927) has the molecular formula C32H34IN5O6S and a molecular weight of 743.62 g/mol. Its IUPAC name is tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
• PubChem CID: 46192927
• Molecular Formula: C32H34IN5O6S
• Molecular Weight: 743.62 g/mol
• Exact Mass: 743.13
• IUPAC Name: tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
• SMILES: CN1CC[C@]2(n3cc(CCNS(=O)(=O)c4ccccc4[N+](=O)[O-])c4ccccc43)c3cccc(I)c3N(C(=O)OC(C)(C)C)[C@H]12
• InChI: InChI=1S/C32H34IN5O6S/c1-31(2,3)44-30(39)37-28-23(11-9-12-24(28)33)32(17-19-35(4)29(32)37)36-20-21(22-10-5-6-13-25(22)36)16-18-34-45(42,43)27-15-8-7-14-26(27)38(40)41/h5-15,20,29,34H,16-19H2,1-4H3/t29-,32-/m0/s1
• InChIKey: ZPFZTUKXVXPAFL-NYDCQLBNSA-N
• XLogP: 5.84
• TPSA: 127.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?

The IUPAC name of tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate (CID 46192927) is tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate.

What is the SMILES notation for tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?

The canonical SMILES for tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate is CN1CC[C@]2(n3cc(CCNS(=O)(=O)c4ccccc4[N+](=O)[O-])c4ccccc43)c3cccc(I)c3N(C(=O)OC(C)(C)C)[C@H]12.

What is the InChIKey of tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?

The InChIKey is ZPFZTUKXVXPAFL-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H34IN5O6S/c1-31(2,3)44-30(39)37-28-23(11-9-12-24(28)33)32(17-19-35(4)29(32)37)36-20-21(22-10-5-6-13-25(22)36)16-18-34-45(42,43)27-15-8-7-14-26(27)38(40)41/h5-15,20,29,34H,16-19H2,1-4H3/t29-,32-/m0/s1.

What are the key properties of tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?

tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate has a molecular weight of 743.62 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate is sourced from PubChem (CID 46192927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).