N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine

C₂₇H₂₅ClFN₅ — CID 121405651

About N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine

N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine (PubChem CID 121405651) has the molecular formula C₂₇H₂₅ClFN₅ and a molecular weight of 473.98 g/mol. Its IUPAC name is N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine
• PubChem CID: 121405651
• Molecular Formula: C₂₇H₂₅ClFN₅
• Molecular Weight: 473.98 g/mol
• Exact Mass: 473.18
• IUPAC Name: N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine
• SMILES: CNCCCNc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(F)cccc12
• InChI: InChI=1S/C27H25ClFN5/c1-30-14-7-15-31-26-20-11-6-13-23(29)24(20)32-27(33-26)21-17-34(16-18-8-3-2-4-9-18)25-19(21)10-5-12-22(25)28/h2-6,8-13,17,30H,7,14-16H2,1H3,(H,31,32,33)
• InChIKey: RUWYBXSYZMSMKX-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 54.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.98
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine?

The IUPAC name of N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine (CID 121405651) is N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine.

What is the SMILES notation for N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine?

The canonical SMILES for N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine is CNCCCNc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(F)cccc12.

What is the InChIKey of N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine?

The InChIKey is RUWYBXSYZMSMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5/c1-30-14-7-15-31-26-20-11-6-13-23(29)24(20)32-27(33-26)21-17-34(16-18-8-3-2-4-9-18)25-19(21)10-5-12-22(25)28/h2-6,8-13,17,30H,7,14-16H2,1H3,(H,31,32,33).

What are the key properties of N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine?

N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine has a molecular weight of 473.98 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 121405651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121405651 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.