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

C47H37F3N6O6 — CID 69478630

IUPAC2-[3-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid
SMILESN#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccc(C(F)(F)F)cc21.N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)N1CCc2ccccc2C1
InChIInChI=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)
InChIKeyFWTCVLQRDPLAGI-UHFFFAOYSA-N
MW838.84 g/mol
LogP7.85
Rot. Bonds8

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

2-[3-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid (PubChem CID 69478630) has the molecular formula C47H37F3N6O6 and a molecular weight of 838.84 g/mol. Its IUPAC name is 2-[3-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[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 Name2-[3-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid
PubChem CID69478630
Molecular FormulaC47H37F3N6O6
Molecular Weight838.84 g/mol
Exact Mass838.27
IUPAC Name2-[3-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid
SMILESN#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccc(C(F)(F)F)cc21.N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)N1CCc2ccccc2C1
InChIInChI=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)
InChIKeyFWTCVLQRDPLAGI-UHFFFAOYSA-N
XLogP7.85
TPSA172.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.84
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[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-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid (CID 69478630) is 2-[3-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[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-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[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-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid is N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccc(C(F)(F)F)cc21.N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[3-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[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-UHFFFAOYSA-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).
What are the key properties of 2-[3-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid?
2-[3-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[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-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[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 69478630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).