1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C25H22Cl2N4O3 — CID 146475759

About 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 146475759) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146475759
• Molecular Formula: C25H22Cl2N4O3
• Molecular Weight: 497.38 g/mol
• Exact Mass: 496.11
• IUPAC Name: 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(-n4ccc5ccc(Cl)c(Cl)c54)ncnc3cc2OC)CC1
• InChI: InChI=1S/C25H22Cl2N4O3/c1-3-22(32)30-9-7-16(8-10-30)34-21-12-17-19(13-20(21)33-2)28-14-29-25(17)31-11-6-15-4-5-18(26)23(27)24(15)31/h3-6,11-14,16H,1,7-10H2,2H3
• InChIKey: ZGVYWBFCKYISSO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.38
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 146475759) is 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(-n4ccc5ccc(Cl)c(Cl)c54)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is ZGVYWBFCKYISSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c1-3-22(32)30-9-7-16(8-10-30)34-21-12-17-19(13-20(21)33-2)28-14-29-25(17)31-11-6-15-4-5-18(26)23(27)24(15)31/h3-6,11-14,16H,1,7-10H2,2H3.

What are the key properties of 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 497.38 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146475759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).