N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C28H27N3O2 — CID 46262121

About N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 46262121) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• PubChem CID: 46262121
• Molecular Formula: C28H27N3O2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.21
• IUPAC Name: N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• SMILES: CCn1cc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCc2ccccc2)c2ccccc21
• InChI: InChI=1S/C28H27N3O2/c1-3-31-19-23(24-11-7-8-12-26(24)31)17-25(28(33)29-18-21-9-5-4-6-10-21)30-27(32)22-15-13-20(2)14-16-22/h4-17,19H,3,18H2,1-2H3,(H,29,33)(H,30,32)/b25-17-
• InChIKey: QIAOQQAAKFVBGT-UQQQWYQISA-N
• XLogP: 5.06
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
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)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The IUPAC name of N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 46262121) is N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is CCn1cc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCc2ccccc2)c2ccccc21.

What is the InChIKey of N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The InChIKey is QIAOQQAAKFVBGT-UQQQWYQISA-N. The full InChI is InChI=1S/C28H27N3O2/c1-3-31-19-23(24-11-7-8-12-26(24)31)17-25(28(33)29-18-21-9-5-4-6-10-21)30-27(32)22-15-13-20(2)14-16-22/h4-17,19H,3,18H2,1-2H3,(H,29,33)(H,30,32)/b25-17-.

What are the key properties of N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 437.54 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 46262121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).