N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide

C28H23BrN4O2 — CID 126022085

About N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide

N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide (PubChem CID 126022085) has the molecular formula C28H23BrN4O2 and a molecular weight of 527.42 g/mol. Its IUPAC name is N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide.

Molecular Properties

• Compound Name: N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
• PubChem CID: 126022085
• Molecular Formula: C28H23BrN4O2
• Molecular Weight: 527.42 g/mol
• Exact Mass: 526.10
• IUPAC Name: N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
• SMILES: Cc1c(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc2n1Cc1ccc(Br)cc1
• InChI: InChI=1S/C28H23BrN4O2/c1-19-24(23-8-2-3-9-25(23)33(19)17-20-11-13-22(29)14-12-20)16-31-32-27(34)18-35-26-10-4-6-21-7-5-15-30-28(21)26/h2-16H,17-18H2,1H3,(H,32,34)/b31-16+
• InChIKey: NLVPXSPQZZHPKW-WCMJOSRZSA-N
• XLogP: 5.84
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

The IUPAC name of N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide (CID 126022085) is N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide.

What is the SMILES notation for N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

The canonical SMILES for N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide is Cc1c(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc2n1Cc1ccc(Br)cc1.

What is the InChIKey of N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

The InChIKey is NLVPXSPQZZHPKW-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H23BrN4O2/c1-19-24(23-8-2-3-9-25(23)33(19)17-20-11-13-22(29)14-12-20)16-31-32-27(34)18-35-26-10-4-6-21-7-5-15-30-28(21)26/h2-16H,17-18H2,1H3,(H,32,34)/b31-16+.

What are the key properties of N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide has a molecular weight of 527.42 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide is sourced from PubChem (CID 126022085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).