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

C29H19F4N5O4 — CID 15480265

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

(2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 15480265) has the molecular formula C29H19F4N5O4 and a molecular weight of 577.49 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• PubChem CID: 15480265
• Molecular Formula: C29H19F4N5O4
• Molecular Weight: 577.49 g/mol
• Exact Mass: 577.14
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• SMILES: NC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)Oc5c(F)c(F)cc(F)c5F)cc43)cc21
• InChI: InChI=1S/C29H19F4N5O4/c30-16-11-17(31)25(33)26(24(16)32)42-28(40)21-10-15-12-5-7-37(22(12)3-1-19(15)36-21)27(39)20-9-14-13-6-8-38(29(34)41)23(13)4-2-18(14)35-20/h1-4,9-11,35-36H,5-8H2,(H2,34,41)
• InChIKey: HEJJDVPJMXEALD-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 15480265) is (2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

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

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is NC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)Oc5c(F)c(F)cc(F)c5F)cc43)cc21.

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

The InChIKey is HEJJDVPJMXEALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4N5O4/c30-16-11-17(31)25(33)26(24(16)32)42-28(40)21-10-15-12-5-7-37(22(12)3-1-19(15)36-21)27(39)20-9-14-13-6-8-38(29(34)41)23(13)4-2-18(14)35-20/h1-4,9-11,35-36H,5-8H2,(H2,34,41).

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

(2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 577.49 g/mol, XLogP of 5.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 15480265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).