(E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C29H25N3O4 — CID 6305184

About (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 6305184) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
• PubChem CID: 6305184
• Molecular Formula: C29H25N3O4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.18
• IUPAC Name: (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
• SMILES: Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C/c1ccc(Oc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H25N3O4/c1-18-27(23-7-5-6-8-24(23)31-18)28(33)20(17-30)15-19-9-14-26(25(16-19)32(34)35)36-22-12-10-21(11-13-22)29(2,3)4/h5-16,31H,1-4H3/b20-15+
• InChIKey: PXIPRDQVLOCEOQ-HMMYKYKNSA-N
• XLogP: 7.26
• TPSA: 109.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_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 (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 6305184) is (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C/c1ccc(Oc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The InChIKey is PXIPRDQVLOCEOQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-18-27(23-7-5-6-8-24(23)31-18)28(33)20(17-30)15-19-9-14-26(25(16-19)32(34)35)36-22-12-10-21(11-13-22)29(2,3)4/h5-16,31H,1-4H3/b20-15+.

What are the key properties of (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

(E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 479.54 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 6305184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).