2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C23H19N3O3 — CID 11509269

IUPAC2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H19N3O3/c24-13-17(23(29)26-11-5-7-16-6-1-3-9-20(16)26)12-18-14-25(15-22(27)28)21-10-4-2-8-19(18)21/h1-4,6,8-10,12,14H,5,7,11,15H2,(H,27,28)/b17-12+
InChIKeyGPOINCDNNRDNCO-SFQUDFHCSA-N
MW385.42 g/mol
LogP3.61
Rot. Bonds4

About 2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 11509269) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID11509269
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H19N3O3/c24-13-17(23(29)26-11-5-7-16-6-1-3-9-20(16)26)12-18-14-25(15-22(27)28)21-10-4-2-8-19(18)21/h1-4,6,8-10,12,14H,5,7,11,15H2,(H,27,28)/b17-12+
InChIKeyGPOINCDNNRDNCO-SFQUDFHCSA-N
XLogP3.61
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 11509269) is 2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccccc21.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is GPOINCDNNRDNCO-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H19N3O3/c24-13-17(23(29)26-11-5-7-16-6-1-3-9-20(16)26)12-18-14-25(15-22(27)28)21-10-4-2-8-19(18)21/h1-4,6,8-10,12,14H,5,7,11,15H2,(H,27,28)/b17-12+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11509269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).