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

C25H23Cl2N5OS — CID 126257168

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

N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 126257168) has the molecular formula C25H23Cl2N5OS and a molecular weight of 512.47 g/mol. Its IUPAC name is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 126257168
• Molecular Formula: C25H23Cl2N5OS
• Molecular Weight: 512.47 g/mol
• Exact Mass: 511.10
• IUPAC Name: N-[(Z)-[1-[(2,4-dichlorophenyl)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(Cl)cc3Cl)c3ccccc23)n1
• InChI: InChI=1S/C25H23Cl2N5OS/c1-15-10-16(2)30-25(29-15)34-14-24(33)31-28-12-21-17(3)32(23-7-5-4-6-20(21)23)13-18-8-9-19(26)11-22(18)27/h4-12H,13-14H2,1-3H3,(H,31,33)/b28-12-
• InChIKey: SKQNWNYTBBUKSQ-NVJOKUIPSA-N
• XLogP: 5.95
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	5.95
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-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 126257168) is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

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

The canonical SMILES for N-[(Z)-[1-[(2,4-dichlorophenyl)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(Cl)cc3Cl)c3ccccc23)n1.

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

The InChIKey is SKQNWNYTBBUKSQ-NVJOKUIPSA-N. The full InChI is InChI=1S/C25H23Cl2N5OS/c1-15-10-16(2)30-25(29-15)34-14-24(33)31-28-12-21-17(3)32(23-7-5-4-6-20(21)23)13-18-8-9-19(26)11-22(18)27/h4-12H,13-14H2,1-3H3,(H,31,33)/b28-12-.

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

N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 512.47 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126257168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).