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

C28H27Cl2N5 — CID 145099381

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

N-[2-(1-benzyl-7-chloroindol-3-yl)-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 145099381) has the molecular formula C28H27Cl2N5 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[2-(1-benzyl-7-chloroindol-3-yl)-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[2-(1-benzyl-7-chloroindol-3-yl)-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 145099381
• Molecular Formula: C28H27Cl2N5
• Molecular Weight: 504.47 g/mol
• Exact Mass: 503.16
• IUPAC Name: N-[2-(1-benzyl-7-chloroindol-3-yl)-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: CN(C)CCCNc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(Cl)cccc12
• InChI: InChI=1S/C28H27Cl2N5/c1-34(2)16-8-15-31-27-21-12-7-13-23(29)25(21)32-28(33-27)22-18-35(17-19-9-4-3-5-10-19)26-20(22)11-6-14-24(26)30/h3-7,9-14,18H,8,15-17H2,1-2H3,(H,31,32,33)
• InChIKey: DLTQYHTZJHVLNF-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
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-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[2-(1-benzyl-7-chloroindol-3-yl)-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 145099381) is N-[2-(1-benzyl-7-chloroindol-3-yl)-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

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

The canonical SMILES for N-[2-(1-benzyl-7-chloroindol-3-yl)-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(Cl)cccc12.

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

The InChIKey is DLTQYHTZJHVLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5/c1-34(2)16-8-15-31-27-21-12-7-13-23(29)25(21)32-28(33-27)22-18-35(17-19-9-4-3-5-10-19)26-20(22)11-6-14-24(26)30/h3-7,9-14,18H,8,15-17H2,1-2H3,(H,31,32,33).

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

N-[2-(1-benzyl-7-chloroindol-3-yl)-8-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 504.47 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 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-chloroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 145099381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).