benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide

C40H44N6O3 — CID 172948088

About benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide

benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide (PubChem CID 172948088) has the molecular formula C40H44N6O3 and a molecular weight of 656.83 g/mol. Its IUPAC name is benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide.

Molecular Properties

• Compound Name: benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
• PubChem CID: 172948088
• Molecular Formula: C40H44N6O3
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.35
• IUPAC Name: benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
• SMILES: CN1/C(=C\C=N\NC(=O)c2ccccc2)C(C)(C)c2ccccc21.CN1/C(=C\C=O)C(C)(C)c2ccccc21.NNC(=O)c1ccccc1
• InChI: InChI=1S/C20H21N3O.C13H15NO.C7H8N2O/c1-20(2)16-11-7-8-12-17(16)23(3)18(20)13-14-21-22-19(24)15-9-5-4-6-10-15;1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15;8-9-7(10)6-4-2-1-3-5-6/h4-14H,1-3H3,(H,22,24);4-9H,1-3H3;1-5H,8H2,(H,9,10)/b18-13-,21-14+;12-8-
• InChIKey: ZGCWGLIAXHDUJD-LUQITHHUSA-N
• XLogP: 6.50
• TPSA: 120.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?

The IUPAC name of benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide (CID 172948088) is benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide.

What is the SMILES notation for benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?

The canonical SMILES for benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide is CN1/C(=C\C=N\NC(=O)c2ccccc2)C(C)(C)c2ccccc21.CN1/C(=C\C=O)C(C)(C)c2ccccc21.NNC(=O)c1ccccc1.

What is the InChIKey of benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?

The InChIKey is ZGCWGLIAXHDUJD-LUQITHHUSA-N. The full InChI is InChI=1S/C20H21N3O.C13H15NO.C7H8N2O/c1-20(2)16-11-7-8-12-17(16)23(3)18(20)13-14-21-22-19(24)15-9-5-4-6-10-15;1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15;8-9-7(10)6-4-2-1-3-5-6/h4-14H,1-3H3,(H,22,24);4-9H,1-3H3;1-5H,8H2,(H,9,10)/b18-13-,21-14+;12-8-;.

What are the key properties of benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?

benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide has a molecular weight of 656.83 g/mol, XLogP of 6.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzohydrazide;(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde;N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide is sourced from PubChem (CID 172948088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).