4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C29H28ClFN4O2 — CID 6071444

About 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 6071444) has the molecular formula C29H28ClFN4O2 and a molecular weight of 519.02 g/mol. Its IUPAC name is 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 6071444
• Molecular Formula: C29H28ClFN4O2
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.19
• IUPAC Name: 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: Cc1c(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)c2ccccc2n1Cc1ccc(F)cc1
• InChI: InChI=1S/C29H28ClFN4O2/c1-18(2)27(33-28(36)21-10-12-22(30)13-11-21)29(37)34-32-16-25-19(3)35(26-7-5-4-6-24(25)26)17-20-8-14-23(31)15-9-20/h4-16,18,27H,17H2,1-3H3,(H,33,36)(H,34,37)/b32-16-
• InChIKey: UGNQJYXIBFPZLS-ZMGVVAQMSA-N
• XLogP: 5.70
• TPSA: 75.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 6071444) is 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is Cc1c(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)c2ccccc2n1Cc1ccc(F)cc1.

What is the InChIKey of 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is UGNQJYXIBFPZLS-ZMGVVAQMSA-N. The full InChI is InChI=1S/C29H28ClFN4O2/c1-18(2)27(33-28(36)21-10-12-22(30)13-11-21)29(37)34-32-16-25-19(3)35(26-7-5-4-6-24(25)26)17-20-8-14-23(31)15-9-20/h4-16,18,27H,17H2,1-3H3,(H,33,36)(H,34,37)/b32-16-.

What are the key properties of 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 519.02 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 6071444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).