3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid

C27H20N4O3 — CID 163671748

IUPAC3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid
SMILESO=Cc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C27H20N4O3/c32-15-16-7-10-24-18(12-16)5-3-11-31(24)26-25(23-13-17-4-1-2-6-20(17)28-23)29-21-9-8-19(27(33)34)14-22(21)30-26/h1-2,4,6-10,12-15,28H,3,5,11H2,(H,33,34)
InChIKeyJDDRMRPOZOSJEF-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.37
Rot. Bonds4

About 3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid

3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid (PubChem CID 163671748) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid
PubChem CID163671748
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid
SMILESO=Cc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C27H20N4O3/c32-15-16-7-10-24-18(12-16)5-3-11-31(24)26-25(23-13-17-4-1-2-6-20(17)28-23)29-21-9-8-19(27(33)34)14-22(21)30-26/h1-2,4,6-10,12-15,28H,3,5,11H2,(H,33,34)
InChIKeyJDDRMRPOZOSJEF-UHFFFAOYSA-N
XLogP5.37
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid (CID 163671748) is 3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid is O=Cc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2[nH]1.
What is the InChIKey of 3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid?
The InChIKey is JDDRMRPOZOSJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c32-15-16-7-10-24-18(12-16)5-3-11-31(24)26-25(23-13-17-4-1-2-6-20(17)28-23)29-21-9-8-19(27(33)34)14-22(21)30-26/h1-2,4,6-10,12-15,28H,3,5,11H2,(H,33,34).
What are the key properties of 3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid?
3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid has a molecular weight of 448.48 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-2-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 163671748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).