5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate

C36H24Cl2F4N2O6 — CID 159189108

IUPAC5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate
SMILESClc1ccc2[nH]ccc2c1.O=C(CC(C(=O)O)c1c[nH]c2ccc(Cl)cc12)c1ccc(F)cc1F.O=CO/C=C/C(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H12ClF2NO3.C10H6F2O3.C8H6ClN/c19-9-1-4-16-12(5-9)14(8-22-16)13(18(24)25)7-17(23)11-3-2-10(20)6-15(11)21;11-7-1-2-8(9(12)5-7)10(14)3-4-15-6-13;9-7-1-2-8-6(5-7)3-4-10-8/h1-6,8,13,22H,7H2,(H,24,25);1-6H;1-5,10H/b;4-3+;
InChIKeyKNVZVIKENNUKHN-ITDJAWRYSA-N
MW727.49 g/mol
LogP9.20
Rot. Bonds9

About 5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate

5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate (PubChem CID 159189108) has the molecular formula C36H24Cl2F4N2O6 and a molecular weight of 727.49 g/mol. Its IUPAC name is 5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate.

Molecular Properties

Compound Name5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate
PubChem CID159189108
Molecular FormulaC36H24Cl2F4N2O6
Molecular Weight727.49 g/mol
Exact Mass726.09
IUPAC Name5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate
SMILESClc1ccc2[nH]ccc2c1.O=C(CC(C(=O)O)c1c[nH]c2ccc(Cl)cc12)c1ccc(F)cc1F.O=CO/C=C/C(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H12ClF2NO3.C10H6F2O3.C8H6ClN/c19-9-1-4-16-12(5-9)14(8-22-16)13(18(24)25)7-17(23)11-3-2-10(20)6-15(11)21;11-7-1-2-8(9(12)5-7)10(14)3-4-15-6-13;9-7-1-2-8-6(5-7)3-4-10-8/h1-6,8,13,22H,7H2,(H,24,25);1-6H;1-5,10H/b;4-3+;
InChIKeyKNVZVIKENNUKHN-ITDJAWRYSA-N
XLogP9.20
TPSA129.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.49
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate?
The IUPAC name of 5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate (CID 159189108) is 5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate.
What is the SMILES notation for 5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate?
The canonical SMILES for 5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate is Clc1ccc2[nH]ccc2c1.O=C(CC(C(=O)O)c1c[nH]c2ccc(Cl)cc12)c1ccc(F)cc1F.O=CO/C=C/C(=O)c1ccc(F)cc1F.
What is the InChIKey of 5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate?
The InChIKey is KNVZVIKENNUKHN-ITDJAWRYSA-N. The full InChI is InChI=1S/C18H12ClF2NO3.C10H6F2O3.C8H6ClN/c19-9-1-4-16-12(5-9)14(8-22-16)13(18(24)25)7-17(23)11-3-2-10(20)6-15(11)21;11-7-1-2-8(9(12)5-7)10(14)3-4-15-6-13;9-7-1-2-8-6(5-7)3-4-10-8/h1-6,8,13,22H,7H2,(H,24,25);1-6H;1-5,10H/b;4-3+;.
What are the key properties of 5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate?
5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate has a molecular weight of 727.49 g/mol, XLogP of 9.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate is sourced from PubChem (CID 159189108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).