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

C30H29N5O5 — CID 3991932

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

N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide (PubChem CID 3991932) has the molecular formula C30H29N5O5 and a molecular weight of 539.59 g/mol. Its IUPAC name is N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide
• PubChem CID: 3991932
• Molecular Formula: C30H29N5O5
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.22
• IUPAC Name: N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide
• SMILES: CCC(C)C(C(=O)NNC(=O)c1ccc([N+](=O)[O-])c(C)c1)N1C(=O)c2ccccc2C1c1c[nH]c2ccccc12
• InChI: InChI=1S/C30H29N5O5/c1-4-17(2)26(29(37)33-32-28(36)19-13-14-25(35(39)40)18(3)15-19)34-27(21-10-5-6-11-22(21)30(34)38)23-16-31-24-12-8-7-9-20(23)24/h5-17,26-27,31H,4H2,1-3H3,(H,32,36)(H,33,37)
• InChIKey: GNWRDZTUJNNOPR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 137.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	4.81
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'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide?

The IUPAC name of N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide (CID 3991932) is N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide.

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

The canonical SMILES for N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide is CCC(C)C(C(=O)NNC(=O)c1ccc([N+](=O)[O-])c(C)c1)N1C(=O)c2ccccc2C1c1c[nH]c2ccccc12.

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

The InChIKey is GNWRDZTUJNNOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5/c1-4-17(2)26(29(37)33-32-28(36)19-13-14-25(35(39)40)18(3)15-19)34-27(21-10-5-6-11-22(21)30(34)38)23-16-31-24-12-8-7-9-20(23)24/h5-17,26-27,31H,4H2,1-3H3,(H,32,36)(H,33,37).

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

N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide has a molecular weight of 539.59 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide is sourced from PubChem (CID 3991932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).