(2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one

C35H27N3O4 — CID 177077624

About (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one

(2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one (PubChem CID 177077624) has the molecular formula C35H27N3O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one.

Molecular Properties

• Compound Name: (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one
• PubChem CID: 177077624
• Molecular Formula: C35H27N3O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.20
• IUPAC Name: (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one
• SMILES: CC(=O)N1/C(=C\c2ccc3cc(C(=O)N4CCOCC4)cc(-c4cccc5ccccc45)c3n2)C(=O)c2ccccc21
• InChI: InChI=1S/C35H27N3O4/c1-22(39)38-31-12-5-4-10-29(31)34(40)32(38)21-26-14-13-24-19-25(35(41)37-15-17-42-18-16-37)20-30(33(24)36-26)28-11-6-8-23-7-2-3-9-27(23)28/h2-14,19-21H,15-18H2,1H3/b32-21-
• InChIKey: CVBSIOWBUWPGTD-QXPFVDMISA-N
• XLogP: 6.12
• TPSA: 79.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one?

The IUPAC name of (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one (CID 177077624) is (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one.

What is the SMILES notation for (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one?

The canonical SMILES for (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one is CC(=O)N1/C(=C\c2ccc3cc(C(=O)N4CCOCC4)cc(-c4cccc5ccccc45)c3n2)C(=O)c2ccccc21.

What is the InChIKey of (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one?

The InChIKey is CVBSIOWBUWPGTD-QXPFVDMISA-N. The full InChI is InChI=1S/C35H27N3O4/c1-22(39)38-31-12-5-4-10-29(31)34(40)32(38)21-26-14-13-24-19-25(35(41)37-15-17-42-18-16-37)20-30(33(24)36-26)28-11-6-8-23-7-2-3-9-27(23)28/h2-14,19-21H,15-18H2,1H3/b32-21-.

What are the key properties of (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one?

(2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one has a molecular weight of 553.62 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-8-naphthalen-1-ylquinolin-2-yl]methylidene]indol-3-one is sourced from PubChem (CID 177077624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).