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

C40H27F4N7O5 — CID 15480268

IUPAC(2,3,5,6-tetrafluorophenyl) 6-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESNC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5CCc6c5ccc5[nH]c(C(=O)Oc7c(F)c(F)cc(F)c7F)cc65)cc43)cc21
InChIInChI=1S/C40H27F4N7O5/c41-23-16-24(42)35(44)36(34(23)43)56-39(54)30-15-22-18-8-11-50(32(18)5-2-27(22)48-30)37(52)28-13-20-17-7-10-49(31(17)4-1-25(20)46-28)38(53)29-14-21-19-9-12-51(40(45)55)33(19)6-3-26(21)47-29/h1-6,13-16,46-48H,7-12H2,(H2,45,55)
InChIKeyROBCXMVIAYKRHD-UHFFFAOYSA-N
MW761.69 g/mol
LogP6.75
Rot. Bonds4

About (2,3,5,6-tetrafluorophenyl) 6-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-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-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 15480268) has the molecular formula C40H27F4N7O5 and a molecular weight of 761.69 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-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-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID15480268
Molecular FormulaC40H27F4N7O5
Molecular Weight761.69 g/mol
Exact Mass761.20
IUPAC Name(2,3,5,6-tetrafluorophenyl) 6-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESNC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5CCc6c5ccc5[nH]c(C(=O)Oc7c(F)c(F)cc(F)c7F)cc65)cc43)cc21
InChIInChI=1S/C40H27F4N7O5/c41-23-16-24(42)35(44)36(34(23)43)56-39(54)30-15-22-18-8-11-50(32(18)5-2-27(22)48-30)37(52)28-13-20-17-7-10-49(31(17)4-1-25(20)46-28)38(53)29-14-21-19-9-12-51(40(45)55)33(19)6-3-26(21)47-29/h1-6,13-16,46-48H,7-12H2,(H2,45,55)
InChIKeyROBCXMVIAYKRHD-UHFFFAOYSA-N
XLogP6.75
TPSA160.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.69
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-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-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 15480268) is (2,3,5,6-tetrafluorophenyl) 6-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-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-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-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-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-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)N5CCc6c5ccc5[nH]c(C(=O)Oc7c(F)c(F)cc(F)c7F)cc65)cc43)cc21.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 6-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-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 ROBCXMVIAYKRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27F4N7O5/c41-23-16-24(42)35(44)36(34(23)43)56-39(54)30-15-22-18-8-11-50(32(18)5-2-27(22)48-30)37(52)28-13-20-17-7-10-49(31(17)4-1-25(20)46-28)38(53)29-14-21-19-9-12-51(40(45)55)33(19)6-3-26(21)47-29/h1-6,13-16,46-48H,7-12H2,(H2,45,55).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-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-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-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 761.69 g/mol, XLogP of 6.75, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 6-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-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 15480268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).