(2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one

C25H21N3O4 — CID 176732687

IUPAC(2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one
SMILESCC(=O)N1/C(=C/c2ccc3ccc(C(=O)N4CCOCC4)cc3n2)C(=O)c2ccccc21
InChIInChI=1S/C25H21N3O4/c1-16(29)28-22-5-3-2-4-20(22)24(30)23(28)15-19-9-8-17-6-7-18(14-21(17)26-19)25(31)27-10-12-32-13-11-27/h2-9,14-15H,10-13H2,1H3/b23-15+
InChIKeyBHEJBTWQZPCVEM-HZHRSRAPSA-N
MW427.46 g/mol
LogP3.30
Rot. Bonds2

About (2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one

(2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one (PubChem CID 176732687) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one.

Molecular Properties

Compound Name(2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one
PubChem CID176732687
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name(2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one
SMILESCC(=O)N1/C(=C/c2ccc3ccc(C(=O)N4CCOCC4)cc3n2)C(=O)c2ccccc21
InChIInChI=1S/C25H21N3O4/c1-16(29)28-22-5-3-2-4-20(22)24(30)23(28)15-19-9-8-17-6-7-18(14-21(17)26-19)25(31)27-10-12-32-13-11-27/h2-9,14-15H,10-13H2,1H3/b23-15+
InChIKeyBHEJBTWQZPCVEM-HZHRSRAPSA-N
XLogP3.30
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
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 (2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one?
The IUPAC name of (2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one (CID 176732687) is (2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one.
What is the SMILES notation for (2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one?
The canonical SMILES for (2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one is CC(=O)N1/C(=C/c2ccc3ccc(C(=O)N4CCOCC4)cc3n2)C(=O)c2ccccc21.
What is the InChIKey of (2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one?
The InChIKey is BHEJBTWQZPCVEM-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-16(29)28-22-5-3-2-4-20(22)24(30)23(28)15-19-9-8-17-6-7-18(14-21(17)26-19)25(31)27-10-12-32-13-11-27/h2-9,14-15H,10-13H2,1H3/b23-15+.
What are the key properties of (2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one?
(2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one has a molecular weight of 427.46 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-acetyl-2-[[7-(morpholine-4-carbonyl)quinolin-2-yl]methylidene]indol-3-one is sourced from PubChem (CID 176732687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).