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

C18H11F4N3O3 — CID 15480264

IUPAC(2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESNC(=O)N1CCc2c1ccc1[nH]c(C(=O)Oc3c(F)c(F)cc(F)c3F)cc21
InChIInChI=1S/C18H11F4N3O3/c19-9-6-10(20)15(22)16(14(9)21)28-17(26)12-5-8-7-3-4-25(18(23)27)13(7)2-1-11(8)24-12/h1-2,5-6,24H,3-4H2,(H2,23,27)
InChIKeyZOMKQRJIAMBGDC-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.38
Rot. Bonds2

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

(2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 15480264) has the molecular formula C18H11F4N3O3 and a molecular weight of 393.30 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID15480264
Molecular FormulaC18H11F4N3O3
Molecular Weight393.30 g/mol
Exact Mass393.07
IUPAC Name(2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESNC(=O)N1CCc2c1ccc1[nH]c(C(=O)Oc3c(F)c(F)cc(F)c3F)cc21
InChIInChI=1S/C18H11F4N3O3/c19-9-6-10(20)15(22)16(14(9)21)28-17(26)12-5-8-7-3-4-25(18(23)27)13(7)2-1-11(8)24-12/h1-2,5-6,24H,3-4H2,(H2,23,27)
InChIKeyZOMKQRJIAMBGDC-UHFFFAOYSA-N
XLogP3.38
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 15480264) is (2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is NC(=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-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is ZOMKQRJIAMBGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N3O3/c19-9-6-10(20)15(22)16(14(9)21)28-17(26)12-5-8-7-3-4-25(18(23)27)13(7)2-1-11(8)24-12/h1-2,5-6,24H,3-4H2,(H2,23,27).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
(2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 393.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 15480264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).