4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C30H30N4O4 — CID 3774184

About 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3774184) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 3774184
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(=O)NCCc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C30H30N4O4/c1-30(2,3)23-13-11-21(12-14-23)28(35)33-27(18-20-7-6-8-24(17-20)34(37)38)29(36)31-16-15-22-19-32-26-10-5-4-9-25(22)26/h4-14,17-19,32H,15-16H2,1-3H3,(H,31,36)(H,33,35)
• InChIKey: BYZLLQSHRFSMKH-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 117.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 3774184) is 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(=O)NCCc2c[nH]c3ccccc23)cc1.

What is the InChIKey of 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BYZLLQSHRFSMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-30(2,3)23-13-11-21(12-14-23)28(35)33-27(18-20-7-6-8-24(17-20)34(37)38)29(36)31-16-15-22-19-32-26-10-5-4-9-25(22)26/h4-14,17-19,32H,15-16H2,1-3H3,(H,31,36)(H,33,35).

What are the key properties of 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 510.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3774184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).