(2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate

C33H20Cl2F6N2O4 — CID 59249721

IUPAC(2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(OC2(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H20Cl2F6N2O4/c1-15-2-6-18(7-3-15)47-33(32(45)46-30-28(40)26(38)25(37)27(39)29(30)41)12-24(44)43(14-16-4-9-21(35)22(36)10-16)31(33)20-13-42-23-11-17(34)5-8-19(20)23/h2-11,13,31,42H,12,14H2,1H3
InChIKeyDMBKLVZFMNPFLU-UHFFFAOYSA-N
MW693.43 g/mol
LogP8.51
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate (PubChem CID 59249721) has the molecular formula C33H20Cl2F6N2O4 and a molecular weight of 693.43 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate
PubChem CID59249721
Molecular FormulaC33H20Cl2F6N2O4
Molecular Weight693.43 g/mol
Exact Mass692.07
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(OC2(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H20Cl2F6N2O4/c1-15-2-6-18(7-3-15)47-33(32(45)46-30-28(40)26(38)25(37)27(39)29(30)41)12-24(44)43(14-16-4-9-21(35)22(36)10-16)31(33)20-13-42-23-11-17(34)5-8-19(20)23/h2-11,13,31,42H,12,14H2,1H3
InChIKeyDMBKLVZFMNPFLU-UHFFFAOYSA-N
XLogP8.51
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.43
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate (CID 59249721) is (2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(OC2(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC(=O)N(Cc3ccc(Cl)c(F)c3)C2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DMBKLVZFMNPFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Cl2F6N2O4/c1-15-2-6-18(7-3-15)47-33(32(45)46-30-28(40)26(38)25(37)27(39)29(30)41)12-24(44)43(14-16-4-9-21(35)22(36)10-16)31(33)20-13-42-23-11-17(34)5-8-19(20)23/h2-11,13,31,42H,12,14H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 693.43 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenoxy)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 59249721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).