3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide

C25H21I2N3O — CID 6382683

About 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide

3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide (PubChem CID 6382683) has the molecular formula C25H21I2N3O and a molecular weight of 633.27 g/mol. Its IUPAC name is 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide.

Molecular Properties

• Compound Name: 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
• PubChem CID: 6382683
• Molecular Formula: C25H21I2N3O
• Molecular Weight: 633.27 g/mol
• Exact Mass: 632.98
• IUPAC Name: 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
• SMILES: CC(/C=N\NC(=O)CCn1c2ccc(I)cc2c2cc(I)ccc21)=C\c1ccccc1
• InChI: InChI=1S/C25H21I2N3O/c1-17(13-18-5-3-2-4-6-18)16-28-29-25(31)11-12-30-23-9-7-19(26)14-21(23)22-15-20(27)8-10-24(22)30/h2-10,13-16H,11-12H2,1H3,(H,29,31)/b17-13+,28-16-
• InChIKey: OOAKQVLAPWJUGP-YGFLAPDCSA-N
• XLogP: 6.60
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.27
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?

The IUPAC name of 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide (CID 6382683) is 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide.

What is the SMILES notation for 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?

The canonical SMILES for 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide is CC(/C=N\NC(=O)CCn1c2ccc(I)cc2c2cc(I)ccc21)=C\c1ccccc1.

What is the InChIKey of 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?

The InChIKey is OOAKQVLAPWJUGP-YGFLAPDCSA-N. The full InChI is InChI=1S/C25H21I2N3O/c1-17(13-18-5-3-2-4-6-18)16-28-29-25(31)11-12-30-23-9-7-19(26)14-21(23)22-15-20(27)8-10-24(22)30/h2-10,13-16H,11-12H2,1H3,(H,29,31)/b17-13+,28-16-.

What are the key properties of 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?

3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide has a molecular weight of 633.27 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide is sourced from PubChem (CID 6382683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).