1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone

C35H38N6O4 — CID 86281961

About 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone

1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 86281961) has the molecular formula C35H38N6O4 and a molecular weight of 606.73 g/mol. Its IUPAC name is 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• PubChem CID: 86281961
• Molecular Formula: C35H38N6O4
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.30
• IUPAC Name: 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• SMILES: COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3c(C)[nH]c4ccccc34)c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C35H38N6O4/c1-23-27(26-6-3-4-7-29(26)38-23)20-34(42)41-12-10-24-18-25(8-9-31(24)41)39-35-28-19-33(32(43-2)21-30(28)36-22-37-35)45-15-5-11-40-13-16-44-17-14-40/h3-4,6-9,18-19,21-22,38H,5,10-17,20H2,1-2H3,(H,36,37,39)
• InChIKey: MFPJPTQYGKELCP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?

The IUPAC name of 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone (CID 86281961) is 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone.

What is the SMILES notation for 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?

The canonical SMILES for 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone is COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3c(C)[nH]c4ccccc34)c2cc1OCCCN1CCOCC1.

What is the InChIKey of 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?

The InChIKey is MFPJPTQYGKELCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O4/c1-23-27(26-6-3-4-7-29(26)38-23)20-34(42)41-12-10-24-18-25(8-9-31(24)41)39-35-28-19-33(32(43-2)21-30(28)36-22-37-35)45-15-5-11-40-13-16-44-17-14-40/h3-4,6-9,18-19,21-22,38H,5,10-17,20H2,1-2H3,(H,36,37,39).

What are the key properties of 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?

1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 606.73 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-2,3-dihydroindol-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 86281961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).