N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C25H24BrN5OS — CID 126257537

About N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 126257537) has the molecular formula C25H24BrN5OS and a molecular weight of 522.47 g/mol. Its IUPAC name is N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 126257537
• Molecular Formula: C25H24BrN5OS
• Molecular Weight: 522.47 g/mol
• Exact Mass: 521.09
• IUPAC Name: N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N/N=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)n1
• InChI: InChI=1S/C25H24BrN5OS/c1-16-12-17(2)29-25(28-16)33-15-24(32)30-27-13-22-18(3)31(23-7-5-4-6-21(22)23)14-19-8-10-20(26)11-9-19/h4-13H,14-15H2,1-3H3,(H,30,32)/b27-13-
• InChIKey: POTKEQLTUCRYLZ-WKIKZPBSSA-N
• XLogP: 5.41
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 126257537) is N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)N/N=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)n1.

What is the InChIKey of N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The InChIKey is POTKEQLTUCRYLZ-WKIKZPBSSA-N. The full InChI is InChI=1S/C25H24BrN5OS/c1-16-12-17(2)29-25(28-16)33-15-24(32)30-27-13-22-18(3)31(23-7-5-4-6-21(22)23)14-19-8-10-20(26)11-9-19/h4-13H,14-15H2,1-3H3,(H,30,32)/b27-13-.

What are the key properties of N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 522.47 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126257537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).