N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C31H29Cl2FN4 — CID 141327070

About N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 141327070) has the molecular formula C31H29Cl2FN4 and a molecular weight of 547.51 g/mol. Its IUPAC name is N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 141327070
• Molecular Formula: C31H29Cl2FN4
• Molecular Weight: 547.51 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: CN(C)CCCNc1cc(/C=C/c2cn(Cc3ccccc3Cl)c3ccccc23)nc2cc(Cl)c(F)cc12
• InChI: InChI=1S/C31H29Cl2FN4/c1-37(2)15-7-14-35-29-16-23(36-30-18-27(33)28(34)17-25(29)30)13-12-21-19-38(31-11-6-4-9-24(21)31)20-22-8-3-5-10-26(22)32/h3-6,8-13,16-19H,7,14-15,20H2,1-2H3,(H,35,36)/b13-12+
• InChIKey: XXFZGSYHMOHOOD-OUKQBFOZSA-N
• XLogP: 8.22
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 141327070) is N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1cc(/C=C/c2cn(Cc3ccccc3Cl)c3ccccc23)nc2cc(Cl)c(F)cc12.

What is the InChIKey of N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is XXFZGSYHMOHOOD-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H29Cl2FN4/c1-37(2)15-7-14-35-29-16-23(36-30-18-27(33)28(34)17-25(29)30)13-12-21-19-38(31-11-6-4-9-24(21)31)20-22-8-3-5-10-26(22)32/h3-6,8-13,16-19H,7,14-15,20H2,1-2H3,(H,35,36)/b13-12+.

What are the key properties of N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 547.51 g/mol, XLogP of 8.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 141327070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).