3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

C29H28Cl2N4O2 — CID 4266198

About 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 4266198) has the molecular formula C29H28Cl2N4O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• PubChem CID: 4266198
• Molecular Formula: C29H28Cl2N4O2
• Molecular Weight: 535.48 g/mol
• Exact Mass: 534.16
• IUPAC Name: 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• SMILES: Cc1ccc(Cn2cc(C=NNC(=O)C(NC(=O)c3ccc(Cl)c(Cl)c3)C(C)C)c3ccccc32)cc1
• InChI: InChI=1S/C29H28Cl2N4O2/c1-18(2)27(33-28(36)21-12-13-24(30)25(31)14-21)29(37)34-32-15-22-17-35(26-7-5-4-6-23(22)26)16-20-10-8-19(3)9-11-20/h4-15,17-18,27H,16H2,1-3H3,(H,33,36)(H,34,37)
• InChIKey: MTPXELCDEDOHFH-UHFFFAOYSA-N
• XLogP: 6.21
• 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	535.48
LogP ≤ 5	6.21
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 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 4266198) is 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is Cc1ccc(Cn2cc(C=NNC(=O)C(NC(=O)c3ccc(Cl)c(Cl)c3)C(C)C)c3ccccc32)cc1.

What is the InChIKey of 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The InChIKey is MTPXELCDEDOHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O2/c1-18(2)27(33-28(36)21-12-13-24(30)25(31)14-21)29(37)34-32-15-22-17-35(26-7-5-4-6-23(22)26)16-20-10-8-19(3)9-11-20/h4-15,17-18,27H,16H2,1-3H3,(H,33,36)(H,34,37).

What are the key properties of 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 535.48 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4266198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).