N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C21H16Cl2F7N3 — CID 126048849

About N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126048849) has the molecular formula C21H16Cl2F7N3 and a molecular weight of 514.27 g/mol. Its IUPAC name is N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126048849
• Molecular Formula: C21H16Cl2F7N3
• Molecular Weight: 514.27 g/mol
• Exact Mass: 513.06
• IUPAC Name: N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• SMILES: Cc1ccc2c(c1)c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n2Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H16Cl2F7N3/c1-11-3-6-18-14(7-11)15(9-31-32-21(29,30)19(24,25)20(26,27)28)12(2)33(18)10-13-4-5-16(22)17(23)8-13/h3-9,32H,10H2,1-2H3/b31-9+
• InChIKey: KSCZRSRNZKQHKN-LODFRUGASA-N
• XLogP: 7.33
• TPSA: 29.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.27
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126048849) is N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

What is the SMILES notation for N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The canonical SMILES for N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is Cc1ccc2c(c1)c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n2Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The InChIKey is KSCZRSRNZKQHKN-LODFRUGASA-N. The full InChI is InChI=1S/C21H16Cl2F7N3/c1-11-3-6-18-14(7-11)15(9-31-32-21(29,30)19(24,25)20(26,27)28)12(2)33(18)10-13-4-5-16(22)17(23)8-13/h3-9,32H,10H2,1-2H3/b31-9+.

What are the key properties of N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 514.27 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126048849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).