2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C49H38N6O8 — CID 69478234

IUPAC2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCOc1ccc(C)c(NC(=O)C(C#N)=Cc2cn(CC(=O)O)c3ccccc23)c1.N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C27H19N3O4.C22H19N3O4/c28-15-20(13-21-16-30(17-25(31)32)24-12-5-4-11-23(21)24)27(34)29-22-10-6-9-19(14-22)26(33)18-7-2-1-3-8-18;1-14-7-8-17(29-2)10-19(14)24-22(28)15(11-23)9-16-12-25(13-21(26)27)20-6-4-3-5-18(16)20/h1-14,16H,17H2,(H,29,34)(H,31,32);3-10,12H,13H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyLDPYXHIEKCRAMZ-UHFFFAOYSA-N
MW838.88 g/mol
LogP8.09
Rot. Bonds13

About 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 69478234) has the molecular formula C49H38N6O8 and a molecular weight of 838.88 g/mol. Its IUPAC name is 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID69478234
Molecular FormulaC49H38N6O8
Molecular Weight838.88 g/mol
Exact Mass838.28
IUPAC Name2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCOc1ccc(C)c(NC(=O)C(C#N)=Cc2cn(CC(=O)O)c3ccccc23)c1.N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C27H19N3O4.C22H19N3O4/c28-15-20(13-21-16-30(17-25(31)32)24-12-5-4-11-23(21)24)27(34)29-22-10-6-9-19(14-22)26(33)18-7-2-1-3-8-18;1-14-7-8-17(29-2)10-19(14)24-22(28)15(11-23)9-16-12-25(13-21(26)27)20-6-4-3-5-18(16)20/h1-14,16H,17H2,(H,29,34)(H,31,32);3-10,12H,13H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyLDPYXHIEKCRAMZ-UHFFFAOYSA-N
XLogP8.09
TPSA216.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.88
LogP ≤ 58.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 69478234) is 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is COc1ccc(C)c(NC(=O)C(C#N)=Cc2cn(CC(=O)O)c3ccccc23)c1.N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)Nc1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is LDPYXHIEKCRAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4.C22H19N3O4/c28-15-20(13-21-16-30(17-25(31)32)24-12-5-4-11-23(21)24)27(34)29-22-10-6-9-19(14-22)26(33)18-7-2-1-3-8-18;1-14-7-8-17(29-2)10-19(14)24-22(28)15(11-23)9-16-12-25(13-21(26)27)20-6-4-3-5-18(16)20/h1-14,16H,17H2,(H,29,34)(H,31,32);3-10,12H,13H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 838.88 g/mol, XLogP of 8.09, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 69478234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).