2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C42H29F5N6O7 — CID 69480077

IUPAC2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccccc1OC(F)(F)F.N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H16F3N3O4.C20H13F2N3O3/c1-27(18-8-4-5-9-19(18)32-22(23,24)25)21(31)14(11-26)10-15-12-28(13-20(29)30)17-7-3-2-6-16(15)17;21-14-5-6-17(16(22)8-14)24-20(28)12(9-23)7-13-10-25(11-19(26)27)18-4-2-1-3-15(13)18/h2-10,12H,13H2,1H3,(H,29,30);1-8,10H,11H2,(H,24,28)(H,26,27)/b14-10+;12-7+
InChIKeyPAWMZUXGFRGRIT-QNEWJMORSA-N
MW824.72 g/mol
LogP7.74
Rot. Bonds11

About 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 69480077) has the molecular formula C42H29F5N6O7 and a molecular weight of 824.72 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID69480077
Molecular FormulaC42H29F5N6O7
Molecular Weight824.72 g/mol
Exact Mass824.20
IUPAC Name2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccccc1OC(F)(F)F.N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H16F3N3O4.C20H13F2N3O3/c1-27(18-8-4-5-9-19(18)32-22(23,24)25)21(31)14(11-26)10-15-12-28(13-20(29)30)17-7-3-2-6-16(15)17;21-14-5-6-17(16(22)8-14)24-20(28)12(9-23)7-13-10-25(11-19(26)27)18-4-2-1-3-15(13)18/h2-10,12H,13H2,1H3,(H,29,30);1-8,10H,11H2,(H,24,28)(H,26,27)/b14-10+;12-7+
InChIKeyPAWMZUXGFRGRIT-QNEWJMORSA-N
XLogP7.74
TPSA190.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.72
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274415
2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274412
2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11530944
2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273188
2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273344
2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 73048663
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524
methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1097971
2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273793
2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273619
2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 71552161
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 69480077) is 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccccc1OC(F)(F)F.N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is PAWMZUXGFRGRIT-QNEWJMORSA-N. The full InChI is InChI=1S/C22H16F3N3O4.C20H13F2N3O3/c1-27(18-8-4-5-9-19(18)32-22(23,24)25)21(31)14(11-26)10-15-12-28(13-20(29)30)17-7-3-2-6-16(15)17;21-14-5-6-17(16(22)8-14)24-20(28)12(9-23)7-13-10-25(11-19(26)27)18-4-2-1-3-15(13)18/h2-10,12H,13H2,1H3,(H,29,30);1-8,10H,11H2,(H,24,28)(H,26,27)/b14-10+;12-7+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 824.72 g/mol, XLogP of 7.74, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-[N-methyl-2-(trifluoromethoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 69480077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).