2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid

C30H19N3O4 — CID 176732740

IUPAC2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid
SMILESCC(=O)N1/C(=C/c2cc(-c3cccc4cccnc34)c3cc(C(=O)O)ccc3n2)C(=O)c2ccccc21
InChIInChI=1S/C30H19N3O4/c1-17(34)33-26-10-3-2-8-22(26)29(35)27(33)16-20-15-23(21-9-4-6-18-7-5-13-31-28(18)21)24-14-19(30(36)37)11-12-25(24)32-20/h2-16H,1H3,(H,36,37)/b27-16+
InChIKeySCBZOOLAESOMMF-JVWAILMASA-N
MW485.50 g/mol
LogP5.74
Rot. Bonds3

About 2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid

2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid (PubChem CID 176732740) has the molecular formula C30H19N3O4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid
PubChem CID176732740
Molecular FormulaC30H19N3O4
Molecular Weight485.50 g/mol
Exact Mass485.14
IUPAC Name2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid
SMILESCC(=O)N1/C(=C/c2cc(-c3cccc4cccnc34)c3cc(C(=O)O)ccc3n2)C(=O)c2ccccc21
InChIInChI=1S/C30H19N3O4/c1-17(34)33-26-10-3-2-8-22(26)29(35)27(33)16-20-15-23(21-9-4-6-18-7-5-13-31-28(18)21)24-14-19(30(36)37)11-12-25(24)32-20/h2-16H,1H3,(H,36,37)/b27-16+
InChIKeySCBZOOLAESOMMF-JVWAILMASA-N
XLogP5.74
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid?
The IUPAC name of 2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid (CID 176732740) is 2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid?
The canonical SMILES for 2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid is CC(=O)N1/C(=C/c2cc(-c3cccc4cccnc34)c3cc(C(=O)O)ccc3n2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid?
The InChIKey is SCBZOOLAESOMMF-JVWAILMASA-N. The full InChI is InChI=1S/C30H19N3O4/c1-17(34)33-26-10-3-2-8-22(26)29(35)27(33)16-20-15-23(21-9-4-6-18-7-5-13-31-28(18)21)24-14-19(30(36)37)11-12-25(24)32-20/h2-16H,1H3,(H,36,37)/b27-16+.
What are the key properties of 2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid?
2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid has a molecular weight of 485.50 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-4-quinolin-8-ylquinoline-6-carboxylic acid is sourced from PubChem (CID 176732740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).