2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid

C43H31F3N6O8 — CID 69478809

IUPAC2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid
SMILESCOC(=O)c1cccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)c1.N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17N3O5.C21H14F3N3O3/c1-30-22(29)14-5-4-6-17(10-14)24-21(28)15(11-23)9-16-12-25(13-20(26)27)19-8-3-2-7-18(16)19;22-21(23,24)15-5-7-16(8-6-15)26-20(30)13(10-25)9-14-11-27(12-19(28)29)18-4-2-1-3-17(14)18/h2-10,12H,13H2,1H3,(H,24,28)(H,26,27);1-9,11H,12H2,(H,26,30)(H,28,29)/b15-9+;
InChIKeyAKTIGYJYGJMYGX-NSPIFIKESA-N
MW816.75 g/mol
LogP7.35
Rot. Bonds11

About 2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid (PubChem CID 69478809) has the molecular formula C43H31F3N6O8 and a molecular weight of 816.75 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid
PubChem CID69478809
Molecular FormulaC43H31F3N6O8
Molecular Weight816.75 g/mol
Exact Mass816.22
IUPAC Name2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid
SMILESCOC(=O)c1cccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)c1.N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17N3O5.C21H14F3N3O3/c1-30-22(29)14-5-4-6-17(10-14)24-21(28)15(11-23)9-16-12-25(13-20(26)27)19-8-3-2-7-18(16)19;22-21(23,24)15-5-7-16(8-6-15)26-20(30)13(10-25)9-14-11-27(12-19(28)29)18-4-2-1-3-17(14)18/h2-10,12H,13H2,1H3,(H,24,28)(H,26,27);1-9,11H,12H2,(H,26,30)(H,28,29)/b15-9+;
InChIKeyAKTIGYJYGJMYGX-NSPIFIKESA-N
XLogP7.35
TPSA216.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.75
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid (CID 69478809) is 2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid is COC(=O)c1cccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)c1.N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is AKTIGYJYGJMYGX-NSPIFIKESA-N. The full InChI is InChI=1S/C22H17N3O5.C21H14F3N3O3/c1-30-22(29)14-5-4-6-17(10-14)24-21(28)15(11-23)9-16-12-25(13-20(26)27)19-8-3-2-7-18(16)19;22-21(23,24)15-5-7-16(8-6-15)26-20(30)13(10-25)9-14-11-27(12-19(28)29)18-4-2-1-3-17(14)18/h2-10,12H,13H2,1H3,(H,24,28)(H,26,27);1-9,11H,12H2,(H,26,30)(H,28,29)/b15-9+;.
What are the key properties of 2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 816.75 g/mol, XLogP of 7.35, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 69478809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).