N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide

C36H33N5O5 — CID 3981253

About N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide

N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide (PubChem CID 3981253) has the molecular formula C36H33N5O5 and a molecular weight of 615.69 g/mol. Its IUPAC name is N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide.

Molecular Properties

• Compound Name: N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide
• PubChem CID: 3981253
• Molecular Formula: C36H33N5O5
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.25
• IUPAC Name: N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide
• SMILES: CCC(C)C(C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)[nH]c2ccccc12
• InChI: InChI=1S/C36H33N5O5/c1-4-22(3)32(35(43)39-38-34(42)24-17-19-25(20-18-24)41(45)46)40-33(26-9-5-6-10-27(26)36(40)44)30-28-11-7-8-12-29(28)37-31(30)23-15-13-21(2)14-16-23/h5-20,22,32-33,37H,4H2,1-3H3,(H,38,42)(H,39,43)
• InChIKey: GABYZHLAVGUTBM-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 137.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide?

The IUPAC name of N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide (CID 3981253) is N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide.

What is the SMILES notation for N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide?

The canonical SMILES for N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide is CCC(C)C(C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)[nH]c2ccccc12.

What is the InChIKey of N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide?

The InChIKey is GABYZHLAVGUTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O5/c1-4-22(3)32(35(43)39-38-34(42)24-17-19-25(20-18-24)41(45)46)40-33(26-9-5-6-10-27(26)36(40)44)30-28-11-7-8-12-29(28)37-31(30)23-15-13-21(2)14-16-23/h5-20,22,32-33,37H,4H2,1-3H3,(H,38,42)(H,39,43).

What are the key properties of N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide?

N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide has a molecular weight of 615.69 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 3981253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).