N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C20H15BrF7N3 — CID 126043612

About N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126043612) has the molecular formula C20H15BrF7N3 and a molecular weight of 510.25 g/mol. Its IUPAC name is N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126043612
• Molecular Formula: C20H15BrF7N3
• Molecular Weight: 510.25 g/mol
• Exact Mass: 509.03
• IUPAC Name: N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• SMILES: Cc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc2n1Cc1ccc(Br)cc1
• InChI: InChI=1S/C20H15BrF7N3/c1-12-16(10-29-30-20(27,28)18(22,23)19(24,25)26)15-4-2-3-5-17(15)31(12)11-13-6-8-14(21)9-7-13/h2-10,30H,11H2,1H3/b29-10+
• InChIKey: SKKANLSRDMYIOP-VYVUJPJFSA-N
• XLogP: 6.47
• TPSA: 29.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.25
LogP ≤ 5	6.47
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-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126043612) is N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

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

The canonical SMILES for N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is Cc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc2n1Cc1ccc(Br)cc1.

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

The InChIKey is SKKANLSRDMYIOP-VYVUJPJFSA-N. The full InChI is InChI=1S/C20H15BrF7N3/c1-12-16(10-29-30-20(27,28)18(22,23)19(24,25)26)15-4-2-3-5-17(15)31(12)11-13-6-8-14(21)9-7-13/h2-10,30H,11H2,1H3/b29-10+.

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

N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 510.25 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126043612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).