N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C26H21N5O5 — CID 135504324

About N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135504324) has the molecular formula C26H21N5O5 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 135504324
• Molecular Formula: C26H21N5O5
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.15
• IUPAC Name: N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cc(C)c2[nH]c(O)c(/N=N/C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2c1
• InChI: InChI=1S/C26H21N5O5/c1-15-12-16(2)22-20(13-15)23(26(34)28-22)29-30-25(33)21(27-24(32)18-6-4-3-5-7-18)14-17-8-10-19(11-9-17)31(35)36/h3-14,28,34H,1-2H3,(H,27,32)/b21-14+,30-29+
• InChIKey: PTIOKIYPHBNEFB-UDTUHGKWSA-N
• XLogP: 5.48
• TPSA: 150.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 135504324) is N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cc(C)c2[nH]c(O)c(/N=N/C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2c1.

What is the InChIKey of N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is PTIOKIYPHBNEFB-UDTUHGKWSA-N. The full InChI is InChI=1S/C26H21N5O5/c1-15-12-16(2)22-20(13-15)23(26(34)28-22)29-30-25(33)21(27-24(32)18-6-4-3-5-7-18)14-17-8-10-19(11-9-17)31(35)36/h3-14,28,34H,1-2H3,(H,27,32)/b21-14+,30-29+.

What are the key properties of N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 483.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135504324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).