2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid

C47H37F3N6O6 — CID 69478629

About 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid (PubChem CID 69478629) has the molecular formula C47H37F3N6O6 and a molecular weight of 838.84 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid
• PubChem CID: 69478629
• Molecular Formula: C47H37F3N6O6
• Molecular Weight: 838.84 g/mol
• Exact Mass: 838.27
• IUPAC Name: 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid
• SMILES: N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccc(C(F)(F)F)cc21.N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C24H18F3N3O3.C23H19N3O3/c25-24(26,27)18-8-7-15-4-3-9-30(21(15)11-18)23(33)16(12-28)10-17-13-29(14-22(31)32)20-6-2-1-5-19(17)20;24-12-18(23(29)25-10-9-16-5-1-2-6-17(16)13-25)11-19-14-26(15-22(27)28)21-8-4-3-7-20(19)21/h1-2,5-8,10-11,13H,3-4,9,14H2,(H,31,32);1-8,11,14H,9-10,13,15H2,(H,27,28)/b16-10+;18-11+
• InChIKey: FWTCVLQRDPLAGI-NVCYYJPDSA-N
• XLogP: 7.85
• TPSA: 172.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.84
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid (CID 69478629) is 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccc(C(F)(F)F)cc21.N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCc2ccccc2C1.

What is the InChIKey of 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid?

The InChIKey is FWTCVLQRDPLAGI-NVCYYJPDSA-N. The full InChI is InChI=1S/C24H18F3N3O3.C23H19N3O3/c25-24(26,27)18-8-7-15-4-3-9-30(21(15)11-18)23(33)16(12-28)10-17-13-29(14-22(31)32)20-6-2-1-5-19(17)20;24-12-18(23(29)25-10-9-16-5-1-2-6-17(16)13-25)11-19-14-26(15-22(27)28)21-8-4-3-7-20(19)21/h1-2,5-8,10-11,13H,3-4,9,14H2,(H,31,32);1-8,11,14H,9-10,13,15H2,(H,27,28)/b16-10+;18-11+.

What are the key properties of 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid?

2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 838.84 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 69478629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).