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

C49H38N6O8 — CID 69478237

IUPAC2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(3-methoxy-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCOc1cccc(N(C)C(=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;1-24(17-6-5-7-18(11-17)29-2)22(28)15(12-23)10-16-13-25(14-21(26)27)20-9-4-3-8-19(16)20/h1-14,16H,17H2,(H,29,34)(H,31,32);3-11,13H,14H2,1-2H3,(H,26,27)
InChIKeyDYUAXIGDHKWWEW-UHFFFAOYSA-N
MW838.88 g/mol
LogP7.81
Rot. Bonds13

About 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(3-methoxy-N-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-(3-methoxy-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 69478237) 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-(3-methoxy-N-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-(3-methoxy-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID69478237
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-(3-methoxy-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCOc1cccc(N(C)C(=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;1-24(17-6-5-7-18(11-17)29-2)22(28)15(12-23)10-16-13-25(14-21(26)27)20-9-4-3-8-19(16)20/h1-14,16H,17H2,(H,29,34)(H,31,32);3-11,13H,14H2,1-2H3,(H,26,27)
InChIKeyDYUAXIGDHKWWEW-UHFFFAOYSA-N
XLogP7.81
TPSA207.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.88
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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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-(3-methoxy-N-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-(3-methoxy-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 69478237) is 2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(3-methoxy-N-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-(3-methoxy-N-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-(3-methoxy-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is COc1cccc(N(C)C(=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-(3-methoxy-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is DYUAXIGDHKWWEW-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;1-24(17-6-5-7-18(11-17)29-2)22(28)15(12-23)10-16-13-25(14-21(26)27)20-9-4-3-8-19(16)20/h1-14,16H,17H2,(H,29,34)(H,31,32);3-11,13H,14H2,1-2H3,(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-(3-methoxy-N-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-(3-methoxy-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 838.88 g/mol, XLogP of 7.81, 13 rotatable bonds, 3 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-(3-methoxy-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 69478237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).