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

C27H25ClFN5 — CID 121405651

IUPACN'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(F)cccc12
InChIInChI=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)
InChIKeyRUWYBXSYZMSMKX-UHFFFAOYSA-N
MW473.98 g/mol
LogP6.11
Rot. Bonds8

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 NameN'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine
PubChem CID121405651
Molecular FormulaC27H25ClFN5
Molecular Weight473.98 g/mol
Exact Mass473.18
IUPAC NameN'-[2-(1-benzyl-7-chloroindol-3-yl)-8-fluoroquinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(F)cccc12
InChIInChI=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)
InChIKeyRUWYBXSYZMSMKX-UHFFFAOYSA-N
XLogP6.11
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).