N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

C30H27FN4O2 — CID 17038047

About N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 17038047) has the molecular formula C30H27FN4O2 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 17038047
• Molecular Formula: C30H27FN4O2
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.21
• IUPAC Name: N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3cc(F)ccc23)c2ccccc21
• InChI: InChI=1S/C30H27FN4O2/c1-2-35-19-22(25-10-6-7-11-28(25)35)16-27(34-29(36)20-8-4-3-5-9-20)30(37)32-15-14-21-18-33-26-17-23(31)12-13-24(21)26/h3-13,16-19,33H,2,14-15H2,1H3,(H,32,37)(H,34,36)/b27-16-
• InChIKey: WVHKNFCQNCPWLW-YUMHPJSZSA-N
• XLogP: 5.41
• TPSA: 78.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide (CID 17038047) is N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide is CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3cc(F)ccc23)c2ccccc21.

What is the InChIKey of N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is WVHKNFCQNCPWLW-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H27FN4O2/c1-2-35-19-22(25-10-6-7-11-28(25)35)16-27(34-29(36)20-8-4-3-5-9-20)30(37)32-15-14-21-18-33-26-17-23(31)12-13-24(21)26/h3-13,16-19,33H,2,14-15H2,1H3,(H,32,37)(H,34,36)/b27-16-.

What are the key properties of N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 494.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 17038047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).