3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal

C42H52N2O5 — CID 158807644

IUPAC3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal
SMILESCC.CC.CC.CC.O=C(O)c1c(Cc2ccccc2)cnc2ccccc12.O=C1Nc2ccccc2C1=O.O=CCCc1ccccc1
InChIInChI=1S/C17H13NO2.C9H10O.C8H5NO2.4C2H6/c19-17(20)16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16;10-8-4-7-9-5-2-1-3-6-9;10-7-5-3-1-2-4-6(5)9-8(7)11;4*1-2/h1-9,11H,10H2,(H,19,20);1-3,5-6,8H,4,7H2;1-4H,(H,9,10,11);4*1-2H3
InChIKeyIUHBBXFBTBYBDY-UHFFFAOYSA-N
MW664.89 g/mol
LogP10.27
Rot. Bonds6

About 3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal

3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal (PubChem CID 158807644) has the molecular formula C42H52N2O5 and a molecular weight of 664.89 g/mol. Its IUPAC name is 3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal.

Molecular Properties

Compound Name3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal
PubChem CID158807644
Molecular FormulaC42H52N2O5
Molecular Weight664.89 g/mol
Exact Mass664.39
IUPAC Name3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal
SMILESCC.CC.CC.CC.O=C(O)c1c(Cc2ccccc2)cnc2ccccc12.O=C1Nc2ccccc2C1=O.O=CCCc1ccccc1
InChIInChI=1S/C17H13NO2.C9H10O.C8H5NO2.4C2H6/c19-17(20)16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16;10-8-4-7-9-5-2-1-3-6-9;10-7-5-3-1-2-4-6(5)9-8(7)11;4*1-2/h1-9,11H,10H2,(H,19,20);1-3,5-6,8H,4,7H2;1-4H,(H,9,10,11);4*1-2H3
InChIKeyIUHBBXFBTBYBDY-UHFFFAOYSA-N
XLogP10.27
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal?
The IUPAC name of 3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal (CID 158807644) is 3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal.
What is the SMILES notation for 3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal?
The canonical SMILES for 3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal is CC.CC.CC.CC.O=C(O)c1c(Cc2ccccc2)cnc2ccccc12.O=C1Nc2ccccc2C1=O.O=CCCc1ccccc1.
What is the InChIKey of 3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal?
The InChIKey is IUHBBXFBTBYBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2.C9H10O.C8H5NO2.4C2H6/c19-17(20)16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16;10-8-4-7-9-5-2-1-3-6-9;10-7-5-3-1-2-4-6(5)9-8(7)11;4*1-2/h1-9,11H,10H2,(H,19,20);1-3,5-6,8H,4,7H2;1-4H,(H,9,10,11);4*1-2H3.
What are the key properties of 3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal?
3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal has a molecular weight of 664.89 g/mol, XLogP of 10.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylquinoline-4-carboxylic acid;ethane;1H-indole-2,3-dione;3-phenylpropanal is sourced from PubChem (CID 158807644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).