(2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C23H20F4N2O3 — CID 22890109

About (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

(2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 22890109) has the molecular formula C23H20F4N2O3 and a molecular weight of 448.42 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• PubChem CID: 22890109
• Molecular Formula: C23H20F4N2O3
• Molecular Weight: 448.42 g/mol
• Exact Mass: 448.14
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• SMILES: CC(C)(C)CC(=O)N1CCc2c1ccc1[nH]c(C(=O)Oc3c(F)c(F)cc(F)c3F)cc21
• InChI: InChI=1S/C23H20F4N2O3/c1-23(2,3)10-18(30)29-7-6-11-12-8-16(28-15(12)4-5-17(11)29)22(31)32-21-19(26)13(24)9-14(25)20(21)27/h4-5,8-9,28H,6-7,10H2,1-3H3
• InChIKey: JWCUZVPFWNXDNT-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.42
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 22890109) is (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is CC(C)(C)CC(=O)N1CCc2c1ccc1[nH]c(C(=O)Oc3c(F)c(F)cc(F)c3F)cc21.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The InChIKey is JWCUZVPFWNXDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O3/c1-23(2,3)10-18(30)29-7-6-11-12-8-16(28-15(12)4-5-17(11)29)22(31)32-21-19(26)13(24)9-14(25)20(21)27/h4-5,8-9,28H,6-7,10H2,1-3H3.

What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

(2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 448.42 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 6-(3,3-dimethylbutanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 22890109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).